Ba10Mg3ZrTa6O30
高熵材料 HEAMP-ID: mp-686330 · 空间群: R-3m (#166)
基础信息
化学式
Ba10Mg3ZrTa6O30
MP-ID
mp-686330
元素数
5
位点数
100
密度
7.0953
g/cm³
体积
1,452.46
ų
晶胞参数 a
5.8853
Å
晶胞参数 b
5.8853
Å
晶胞参数 c
59.1543
Å
α 角
60.17
°
β 角
60.17
°
γ 角
60.00
°
空间群
R-3m
点群
-3m
晶体系统
Trigonal
Bravais 格子
hR
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 |
|---|---|---|---|
| 1.82 | 48.4221 | 40.7 | (0,0,1) |
| 5.48 | 16.1407 | 1.6 | (0,0,3) |
| 7.30 | 12.1055 | 1.5 | (0,0,4) |
| 17.92 | 4.9497 | 1.5 | (1,0,1) |
| 18.32 | 4.8422 | 6.5 | (0,0,10) |
| 18.45 | 4.8093 | 19.0 | (1,0,0) |
| 19.14 | 4.6372 | 1.7 | (1,1,11) |
| 22.42 | 3.9664 | 2.3 | (1,0,11) |
| 25.83 | 3.4496 | 1.1 | (1,1,17) |
| 28.70 | 3.1103 | 4.9 | (1,1,19) |
| 30.22 | 2.9576 | 100.0 | (1,1,20) |
| 30.38 | 2.9426 | 69.5 | (1,-1,0) |
| 30.38 | 2.9426 | 34.8 | (2,1,10) |
| 35.57 | 2.5240 | 3.3 | (1,0,20) |
| 35.70 | 2.5147 | 6.8 | (2,1,20) |
| 35.77 | 2.5101 | 3.4 | (2,0,10) |
| 37.40 | 2.4047 | 3.2 | (2,0,0) |
| 42.28 | 2.1376 | 1.4 | (2,0,19) |
| 43.38 | 2.0860 | 39.9 | (2,0,20) |
| 43.38 | 2.0860 | 19.9 | (2,2,0) |
| 47.29 | 1.9220 | 1.5 | (1,1,30) |
| 47.46 | 1.9158 | 1.4 | (2,2,30) |
| 47.62 | 1.9097 | 2.4 | (2,-1,0) |
| 51.66 | 1.7693 | 1.6 | (1,0,29) |
能量属性
形成能/原子
-3.32405
eV/atom
能量/原子
-8.36944
eV/atom
凸包距离
0.1116
eV/atom
未修正能量
-7.9572
eV/atom
体积/原子
14.52
ų
c/a 比
10.0513
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
No
总磁矩
1.3504
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000930
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1299
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.3937
J/mol·K
Ω 参数
62.7951
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
58.286%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.1315
越小混合越稳定
VEC
3.600
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.109
kJ/mol 且负值为放热混合
熵归一化
0.7020
固溶体倾向
0
相趋势
IM
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-686330
参考引用
The crystal structure and related material properties of Ba10Mg3ZrTa6O30 were obtained from the Materials Project database (MP-ID: mp-686330, 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_Ba10Mg3ZrTa6O30
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88524702
_cell_length_b 5.88524716
_cell_length_c 59.15431921
_cell_angle_alpha 60.16865020
_cell_angle_beta 60.16864929
_cell_angle_gamma 60.00000263
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba10Mg3ZrTa6O30
_chemical_formula_sum 'Ba20 Mg6 Zr2 Ta12 O60'
_cell_volume 1452.45692207
_cell_formula_units_Z 2
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 0.25435638 0.25435638 0.02369309 1.0
Ba Ba1 1 0.25081954 0.25081954 0.12475414 1.0
Ba Ba2 1 0.24640722 0.24640722 0.22607783 1.0
Ba Ba3 1 0.75359278 0.75359278 0.07392217 1.0
Ba Ba4 1 0.23601997 0.23601997 0.32919401 1.0
Ba Ba5 1 0.74918046 0.74918046 0.17524586 1.0
Ba Ba6 1 0.23143341 0.23143341 0.43056998 1.0
Ba Ba7 1 0.74564362 0.74564362 0.27630691 1.0
Ba Ba8 1 0.72406680 0.72406680 0.38277996 1.0
Ba Ba9 1 0.24487886 0.24487886 0.52653634 1.0
Ba Ba10 1 0.24978941 0.24978941 0.62506318 1.0
Ba Ba11 1 0.74077485 0.74077485 0.47776755 1.0
Ba Ba12 1 0.74878182 0.74878182 0.57536545 1.0
Ba Ba13 1 0.25121818 0.25121818 0.72463455 1.0
Ba Ba14 1 0.25922515 0.25922515 0.82223245 1.0
Ba Ba15 1 0.75021059 0.75021059 0.67493682 1.0
Ba Ba16 1 0.27593320 0.27593320 0.91722004 1.0
Ba Ba17 1 0.75512114 0.75512114 0.77346366 1.0
Ba Ba18 1 0.76856659 0.76856659 0.86943002 1.0
Ba Ba19 1 0.76398003 0.76398003 0.97080599 1.0
Mg Mg20 1 0.98026177 0.98026177 0.40592147 1.0
Mg Mg21 1 0.99481013 0.99481013 0.50155696 1.0
Mg Mg22 1 0.99951885 0.99951885 0.60014435 1.0
Mg Mg23 1 0.00048115 0.00048115 0.69985565 1.0
Mg Mg24 1 0.00518987 0.00518987 0.79844304 1.0
Mg Mg25 1 0.01973823 0.01973823 0.89407853 1.0
Zr Zr26 1 0.00140042 0.00140042 0.09957988 1.0
Zr Zr27 1 0.99859958 0.99859958 0.20042012 1.0
Ta Ta28 1 0.00435453 0.00435453 0.99869364 1.0
Ta Ta29 1 0.50314348 0.50314348 0.04905696 1.0
Ta Ta30 1 0.99564547 0.99564547 0.30130636 1.0
Ta Ta31 1 0.50000000 0.50000000 0.15000000 1.0
Ta Ta32 1 0.49685652 0.49685652 0.25094304 1.0
Ta Ta33 1 0.49109071 0.49109071 0.35267279 1.0
Ta Ta34 1 0.49332685 0.49332685 0.45200194 1.0
Ta Ta35 1 0.49830401 0.49830401 0.55050880 1.0
Ta Ta36 1 0.50000000 0.50000000 0.65000000 1.0
Ta Ta37 1 0.50169599 0.50169599 0.74949120 1.0
Ta Ta38 1 0.50667315 0.50667315 0.84799806 1.0
Ta Ta39 1 0.50890929 0.50890929 0.94732721 1.0
O O40 1 0.25954201 0.25954201 0.07374979 1.0
O O41 1 0.24559102 0.74838106 0.02576469 1.0
O O42 1 0.25954201 0.74341805 0.07374979 1.0
O O43 1 0.74838106 0.24559102 0.02576469 1.0
O O44 1 0.74341805 0.25954201 0.07374979 1.0
O O45 1 0.74838106 0.74838106 0.02576469 1.0
O O46 1 0.25561331 0.25561331 0.17452488 1.0
O O47 1 0.25647545 0.74438669 0.12547512 1.0
O O48 1 0.25561331 0.74352455 0.17452488 1.0
O O49 1 0.74438669 0.25647545 0.12547512 1.0
O O50 1 0.74352455 0.25561331 0.17452488 1.0
O O51 1 0.74438669 0.74438669 0.12547512 1.0
O O52 1 0.25161894 0.25161894 0.27423531 1.0
O O53 1 0.25658195 0.74045799 0.22625021 1.0
O O54 1 0.74045799 0.25658195 0.22625021 1.0
O O55 1 0.25161894 0.75440898 0.27423531 1.0
O O56 1 0.75440898 0.25161894 0.27423531 1.0
O O57 1 0.74045799 0.74045799 0.22625021 1.0
O O58 1 0.26903273 0.26903273 0.37057985 1.0
O O59 1 0.25910938 0.76309296 0.32147047 1.0
O O60 1 0.76309296 0.25910938 0.32147047 1.0
O O61 1 0.26903273 0.75613610 0.37057985 1.0
O O62 1 0.75613610 0.26903273 0.37057985 1.0
O O63 1 0.76309296 0.76309296 0.32147047 1.0
O O64 1 0.25984313 0.25984313 0.47328211 1.0
O O65 1 0.26738260 0.74492653 0.42427643 1.0
O O66 1 0.74492653 0.26738260 0.42427643 1.0
O O67 1 0.25984313 0.74749267 0.47328211 1.0
O O68 1 0.74749267 0.25984313 0.47328211 1.0
O O69 1 0.74492653 0.74492653 0.42427643 1.0
O O70 1 0.25872892 0.25872892 0.57388434 1.0
O O71 1 0.26106971 0.74221828 0.52544937 1.0
O O72 1 0.25872892 0.74369879 0.57388434 1.0
O O73 1 0.74221828 0.26106971 0.52544937 1.0
O O74 1 0.74369879 0.25872892 0.57388434 1.0
O O75 1 0.74221828 0.74221828 0.52544937 1.0
O O76 1 0.25832964 0.74149836 0.62586736 1.0
O O77 1 0.25850164 0.25850164 0.67413264 1.0
O O78 1 0.74149836 0.25832964 0.62586736 1.0
O O79 1 0.25850164 0.74167036 0.67413264 1.0
O O80 1 0.74167036 0.25850164 0.67413264 1.0
O O81 1 0.74149836 0.74149836 0.62586736 1.0
O O82 1 0.25778172 0.25778172 0.77455063 1.0
O O83 1 0.25630121 0.74127108 0.72611566 1.0
O O84 1 0.74127108 0.25630121 0.72611566 1.0
O O85 1 0.25778172 0.73893029 0.77455063 1.0
O O86 1 0.73893029 0.25778172 0.77455063 1.0
O O87 1 0.74127108 0.74127108 0.72611566 1.0
O O88 1 0.25250733 0.74015687 0.82671789 1.0
O O89 1 0.25507347 0.25507347 0.87572357 1.0
O O90 1 0.25507347 0.73261740 0.87572357 1.0
O O91 1 0.74015687 0.25250733 0.82671789 1.0
O O92 1 0.74015687 0.74015687 0.82671789 1.0
O O93 1 0.73261740 0.25507347 0.87572357 1.0
O O94 1 0.24386390 0.73096727 0.92942015 1.0
O O95 1 0.23690704 0.23690704 0.97852953 1.0
O O96 1 0.73096727 0.24386390 0.92942015 1.0
O O97 1 0.23690704 0.74089062 0.97852953 1.0
O O98 1 0.74089062 0.23690704 0.97852953 1.0
O O99 1 0.73096727 0.73096727 0.92942015 1.0
