BaSr7Ti6Mn2O20
高熵材料 HEAMP-ID: mp-1076196 · 空间群: P1 (#1)
基础信息
化学式
BaSr7Ti6Mn2O20
MP-ID
mp-1076196
元素数
5
位点数
144
密度
4.7368
g/cm³
体积
2,058.13
ų
晶胞参数 a
11.2938
Å
晶胞参数 b
11.3926
Å
晶胞参数 c
17.8923
Å
α 角
108.61
°
β 角
108.33
°
γ 角
90.01
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.52 | 15.9960 | 5.1 | (0,0,1) |
| 11.06 | 7.9980 | 27.9 | (0,0,2) |
| 16.51 | 5.3677 | 1.6 | (0,2,-2) |
| 16.52 | 5.3647 | 3.0 | (0,2,0) |
| 22.16 | 4.0106 | 11.7 | (2,-2,0) |
| 22.17 | 4.0100 | 12.3 | (2,2,-2) |
| 22.23 | 3.9990 | 10.2 | (0,0,4) |
| 22.83 | 3.8945 | 3.8 | (0,2,-4) |
| 22.86 | 3.8910 | 6.0 | (0,2,2) |
| 24.82 | 3.5873 | 1.5 | (2,-2,2) |
| 24.84 | 3.5851 | 1.5 | (2,2,0) |
| 24.84 | 3.5843 | 3.3 | (2,2,-4) |
| 24.85 | 3.5829 | 3.1 | (2,-2,-2) |
| 27.89 | 3.1992 | 1.6 | (0,0,5) |
| 31.41 | 2.8481 | 93.3 | (0,4,-2) |
| 31.57 | 2.8340 | 70.2 | (2,-2,4) |
| 31.59 | 2.8320 | 70.7 | (2,2,2) |
| 31.60 | 2.8312 | 70.2 | (2,2,-6) |
| 31.62 | 2.8296 | 70.3 | (2,-2,-4) |
| 31.69 | 2.8235 | 100.0 | (4,0,-2) |
| 32.08 | 2.7905 | 3.1 | (0,2,-6) |
| 32.10 | 2.7883 | 2.3 | (0,2,4) |
| 33.62 | 2.6660 | 5.1 | (0,0,6) |
| 35.75 | 2.5114 | 1.2 | (2,4,-4) |
能量属性
形成能/原子
-3.16701
eV/atom
能量/原子
-8.12318
eV/atom
凸包距离
0.1429
eV/atom
未修正能量
-7.6488
eV/atom
体积/原子
14.29
ų
c/a 比
1.5843
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
43.4128
μB
磁有序
FiM
磁性位点数
16
磁化强度/体积
0.021090
μB/ų
弹性属性
弹性数据暂不开放
特征分析
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.556
元素家族
Metalloid-Nonmetal
溶质分数
0.444
间隙分数
0.000
高熵合金特征
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.2037
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.0077
J/mol·K
Ω 参数
0.0902
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.015%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.1102
越小混合越稳定
VEC
3.722
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-74.370
kJ/mol 且负值为放热混合
熵归一化
0.7479
固溶体倾向
0
相趋势
AM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1076196
参考引用
The crystal structure and related material properties of BaSr7Ti6Mn2O20 were obtained from the Materials Project database (MP-ID: mp-1076196, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_BaSr7Ti6Mn2O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.29380353
_cell_length_b 11.39256120
_cell_length_c 17.89230462
_cell_angle_alpha 108.61012361
_cell_angle_beta 108.32626254
_cell_angle_gamma 90.00851235
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr7Ti6Mn2O20
_chemical_formula_sum 'Ba4 Sr28 Ti24 Mn8 O80'
_cell_volume 2058.13039015
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.31040300 0.06058500 0.12209300 1.0
Ba Ba1 1 0.31069800 0.56261300 0.11888900 1.0
Ba Ba2 1 0.81108900 0.06376700 0.12249600 1.0
Ba Ba3 1 0.06250100 0.80654600 0.12162600 1.0
Sr Sr4 1 0.30192000 0.05786300 0.60496700 1.0
Sr Sr5 1 0.30651700 0.56164000 0.60869000 1.0
Sr Sr6 1 0.80454400 0.06166400 0.60833600 1.0
Sr Sr7 1 0.80877400 0.55937800 0.11275700 1.0
Sr Sr8 1 0.80510200 0.56157500 0.60975300 1.0
Sr Sr9 1 0.19666800 0.44260000 0.38862300 1.0
Sr Sr10 1 0.19467500 0.43956600 0.88946400 1.0
Sr Sr11 1 0.19142300 0.93299900 0.38255300 1.0
Sr Sr12 1 0.19590100 0.93880100 0.88973700 1.0
Sr Sr13 1 0.69591100 0.44196000 0.38800400 1.0
Sr Sr14 1 0.69520500 0.43762300 0.88733300 1.0
Sr Sr15 1 0.69882300 0.93426500 0.38616300 1.0
Sr Sr16 1 0.69874800 0.93711300 0.89381700 1.0
Sr Sr17 1 0.06008500 0.30534600 0.11220500 1.0
Sr Sr18 1 0.05707900 0.29748600 0.60913900 1.0
Sr Sr19 1 0.05591200 0.80054200 0.60929600 1.0
Sr Sr20 1 0.55504700 0.30587700 0.11360200 1.0
Sr Sr21 1 0.55647500 0.29830100 0.60926300 1.0
Sr Sr22 1 0.55809500 0.79739600 0.11202900 1.0
Sr Sr23 1 0.55455300 0.79206600 0.60422700 1.0
Sr Sr24 1 0.44075300 0.19667500 0.38573300 1.0
Sr Sr25 1 0.44457800 0.20196000 0.89026800 1.0
Sr Sr26 1 0.44652300 0.69271600 0.38527000 1.0
Sr Sr27 1 0.44592100 0.69980100 0.88941300 1.0
Sr Sr28 1 0.94792300 0.20107400 0.38838600 1.0
Sr Sr29 1 0.94431300 0.20375600 0.88808500 1.0
Sr Sr30 1 0.94590800 0.69788800 0.38853700 1.0
Sr Sr31 1 0.94582600 0.69910900 0.89051600 1.0
Ti Ti32 1 0.99755600 0.99797000 0.99276700 1.0
Ti Ti33 1 0.00292500 0.00025000 0.50049100 1.0
Ti Ti34 1 0.99905800 0.49731300 0.99680300 1.0
Ti Ti35 1 0.00567200 0.50350000 0.50555900 1.0
Ti Ti36 1 0.49872200 0.99731300 0.99274900 1.0
Ti Ti37 1 0.49888700 0.99335500 0.48994900 1.0
Ti Ti38 1 0.50127400 0.49646600 0.99486300 1.0
Ti Ti39 1 0.50347500 0.49876500 0.50152300 1.0
Ti Ti40 1 0.24988200 0.24848600 0.99657000 1.0
Ti Ti41 1 0.25349700 0.25180200 0.50260700 1.0
Ti Ti42 1 0.25202700 0.74916000 0.99780400 1.0
Ti Ti43 1 0.25304100 0.74967300 0.50054900 1.0
Ti Ti44 1 0.75595700 0.25451300 0.00670600 1.0
Ti Ti45 1 0.75609200 0.25282600 0.50354800 1.0
Ti Ti46 1 0.75106200 0.74757200 0.99850300 1.0
Ti Ti47 1 0.75408300 0.75039200 0.50137200 1.0
Ti Ti48 1 0.12071300 0.10786100 0.25553700 1.0
Ti Ti49 1 0.11561000 0.60678100 0.25109600 1.0
Ti Ti50 1 0.62030400 0.10283900 0.25425400 1.0
Ti Ti51 1 0.60263500 0.08439900 0.74877800 1.0
Ti Ti52 1 0.62230800 0.60856800 0.25110800 1.0
Ti Ti53 1 0.36653000 0.39377700 0.25194300 1.0
Ti Ti54 1 0.86613100 0.40112500 0.25286200 1.0
Ti Ti55 1 0.86799100 0.88113600 0.25186300 1.0
Mn Mn56 1 0.10549700 0.09399300 0.74873400 1.0
Mn Mn57 1 0.10745400 0.59288900 0.75039500 1.0
Mn Mn58 1 0.60626600 0.59319500 0.74939500 1.0
Mn Mn59 1 0.35476300 0.40871900 0.74850000 1.0
Mn Mn60 1 0.37479200 0.87536800 0.24961600 1.0
Mn Mn61 1 0.35525800 0.89862100 0.74777800 1.0
Mn Mn62 1 0.85728800 0.40980600 0.74921900 1.0
Mn Mn63 1 0.85728100 0.90668900 0.74788900 1.0
O O64 1 0.12257700 0.11853000 0.48755300 1.0
O O65 1 0.12146400 0.12367300 0.99362100 1.0
O O66 1 0.12425200 0.62175500 0.49234200 1.0
O O67 1 0.12486600 0.62434700 0.99480700 1.0
O O68 1 0.62445200 0.12104700 0.49150100 1.0
O O69 1 0.62330800 0.12409500 0.99452100 1.0
O O70 1 0.62200100 0.61957200 0.48919600 1.0
O O71 1 0.62493600 0.62223600 0.99545700 1.0
O O72 1 0.12759700 0.37450600 0.00428900 1.0
O O73 1 0.12978600 0.37677200 0.50518000 1.0
O O74 1 0.12684300 0.87855700 0.00290400 1.0
O O75 1 0.12916900 0.87516700 0.50253900 1.0
O O76 1 0.62950800 0.37524900 0.00379000 1.0
O O77 1 0.62885000 0.37351500 0.50130800 1.0
O O78 1 0.62856900 0.87838600 0.00785000 1.0
O O79 1 0.63114100 0.87919300 0.50857700 1.0
O O80 1 0.37427100 0.11801100 0.49108200 1.0
O O81 1 0.37615800 0.12220000 0.99510600 1.0
O O82 1 0.37452900 0.61991900 0.49144600 1.0
O O83 1 0.37651800 0.62110500 0.99330000 1.0
O O84 1 0.87311900 0.11979100 0.48964600 1.0
O O85 1 0.87375800 0.12366900 0.99416100 1.0
O O86 1 0.87510700 0.62110600 0.49328800 1.0
O O87 1 0.87256100 0.62051800 0.99510100 1.0
O O88 1 0.38239400 0.37662300 0.00542100 1.0
O O89 1 0.38036500 0.37810900 0.50596700 1.0
O O90 1 0.38355100 0.88040700 0.00409800 1.0
O O91 1 0.38233500 0.88021900 0.50665000 1.0
O O92 1 0.87704200 0.37641100 0.00231500 1.0
O O93 1 0.88106300 0.37930400 0.50469300 1.0
O O94 1 0.88001700 0.88087800 0.00664500 1.0
O O95 1 0.88003600 0.87914700 0.50681300 1.0
O O96 1 0.06865300 0.09518300 0.14041500 1.0
O O97 1 0.07322800 0.07921800 0.62334000 1.0
O O98 1 0.06018900 0.56815500 0.13023300 1.0
O O99 1 0.07151700 0.58033200 0.62481900 1.0
O O100 1 0.57391700 0.09786400 0.14177700 1.0
O O101 1 0.58669400 0.09738500 0.64577000 1.0
O O102 1 0.57401700 0.57653400 0.13259900 1.0
O O103 1 0.57165600 0.57864200 0.62343000 1.0
O O104 1 0.43148800 0.41526100 0.36964800 1.0
O O105 1 0.44507900 0.41811600 0.87216900 1.0
O O106 1 0.44761300 0.91562100 0.37711200 1.0
O O107 1 0.44725100 0.92262600 0.87263200 1.0
O O108 1 0.93813900 0.42033100 0.36847600 1.0
O O109 1 0.94577600 0.42204100 0.87277100 1.0
O O110 1 0.93300100 0.91256600 0.37086800 1.0
O O111 1 0.93623800 0.92082200 0.87185100 1.0
O O112 1 0.31597100 0.30705400 0.13151600 1.0
O O113 1 0.31753400 0.29179700 0.62328500 1.0
O O114 1 0.32273800 0.80577200 0.12116400 1.0
O O115 1 0.32047300 0.79582100 0.62410200 1.0
O O116 1 0.81815600 0.31271700 0.13077200 1.0
O O117 1 0.82040100 0.29713300 0.62247500 1.0
O O118 1 0.81380100 0.79851500 0.13135500 1.0
O O119 1 0.81554100 0.79346700 0.62574900 1.0
O O120 1 0.18617500 0.21253900 0.37073300 1.0
O O121 1 0.19702500 0.20265700 0.87349500 1.0
O O122 1 0.18902800 0.69713800 0.37113400 1.0
O O123 1 0.19735200 0.70510600 0.87380300 1.0
O O124 1 0.69922800 0.20923800 0.36575100 1.0
O O125 1 0.68622200 0.19713100 0.85364100 1.0
O O126 1 0.69217300 0.70140500 0.37235300 1.0
O O127 1 0.69363200 0.70531700 0.87487300 1.0
O O128 1 0.48038400 0.04050600 0.26189900 1.0
O O129 1 0.43930200 0.06728000 0.74725700 1.0
O O130 1 0.48010400 0.52038900 0.25788100 1.0
O O131 1 0.42285100 0.57686500 0.74828000 1.0
O O132 1 0.98129000 0.02166000 0.25938600 1.0
O O133 1 0.92297300 0.07411600 0.74803600 1.0
O O134 1 0.96251400 0.53772400 0.25236400 1.0
O O135 1 0.92440700 0.57843000 0.74925200 1.0
O O136 1 0.21349800 0.46874300 0.25135200 1.0
O O137 1 0.17255800 0.42245900 0.74872700 1.0
O O138 1 0.23203600 0.99377300 0.25994700 1.0
O O139 1 0.17720800 0.92687400 0.74930500 1.0
O O140 1 0.71054800 0.45676100 0.25174600 1.0
O O141 1 0.67467500 0.42631500 0.74798900 1.0
O O142 1 0.71823600 0.97034600 0.25010300 1.0
O O143 1 0.66544200 0.93456800 0.74859700 1.0
