La5MnRe3O16
高熵材料 HEAMP-ID: mp-743906 · 空间群: P-1 (#2)
基础信息
化学式
La5MnRe3O16
MP-ID
mp-743906
元素数
4
位点数
100
密度
7.7570
g/cm³
体积
1,339.29
ų
晶胞参数 a
8.1255
Å
晶胞参数 b
11.4557
Å
晶胞参数 c
16.0661
Å
α 角
105.59
°
β 角
89.90
°
γ 角
110.79
°
空间群
P-1
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 |
|---|---|---|---|
| 8.62 | 10.2592 | 1.2 | (0,1,0) |
| 15.53 | 5.7053 | 3.2 | (1,-1,2) |
| 15.56 | 5.6956 | 3.4 | (1,0,-2) |
| 17.28 | 5.1307 | 18.2 | (1,0,2) |
| 17.31 | 5.1234 | 13.6 | (1,-1,-2) |
| 18.28 | 4.8531 | 27.7 | (1,-2,2) |
| 18.30 | 4.8475 | 22.9 | (1,1,-2) |
| 21.88 | 4.0627 | 11.3 | (2,-1,0) |
| 22.23 | 3.9996 | 4.7 | (0,1,-4) |
| 22.54 | 3.9450 | 18.7 | (1,1,2) |
| 22.56 | 3.9415 | 13.9 | (1,-2,-2) |
| 23.12 | 3.8477 | 8.1 | (0,0,4) |
| 23.55 | 3.7775 | 12.6 | (2,0,0) |
| 23.55 | 3.7772 | 15.5 | (2,-2,0) |
| 24.62 | 3.6160 | 9.8 | (0,2,-4) |
| 26.98 | 3.3044 | 29.9 | (0,1,4) |
| 28.01 | 3.1850 | 66.4 | (2,1,0) |
| 28.02 | 3.1847 | 67.9 | (2,-3,0) |
| 29.55 | 3.0227 | 100.0 | (0,3,-4) |
| 29.56 | 3.0217 | 6.8 | (1,2,2) |
| 29.58 | 3.0200 | 4.8 | (1,-3,-2) |
| 31.36 | 2.8526 | 75.1 | (2,-2,4) |
| 31.41 | 2.8478 | 74.8 | (2,0,-4) |
| 32.01 | 2.7960 | 5.1 | (2,-1,4) |
能量属性
形成能/原子
-3.01414
eV/atom
能量/原子
-9.02829
eV/atom
凸包距离
0.0517
eV/atom
未修正能量
-8.5219
eV/atom
体积/原子
13.39
ų
c/a 比
1.9773
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
1.0020
μB
磁有序
FiM
磁性位点数
8
磁化强度/体积
0.000750
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 · 0.640
元素家族
Metalloid-Nonmetal
溶质分数
0.360
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
0.9907
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.2367
J/mol·K
Ω 参数
2.3916
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
55.566%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9960
越小混合越稳定
VEC
4.280
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.581
kJ/mol 且负值为放热混合
熵归一化
0.7146
固溶体倾向
0
相趋势
IM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-743906
参考引用
The crystal structure and related material properties of La5MnRe3O16 were obtained from the Materials Project database (MP-ID: mp-743906, 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
|
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原始 CIF 数据
# generated using pymatgen
data_La5MnRe3O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12547908
_cell_length_b 11.45566056
_cell_length_c 16.06610170
_cell_angle_alpha 105.59437285
_cell_angle_beta 89.90215442
_cell_angle_gamma 110.79375328
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5MnRe3O16
_chemical_formula_sum 'La20 Mn4 Re12 O64'
_cell_volume 1339.28881610
_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
La La0 1 0.74994700 0.49989300 0.87482400 1.0
La La1 1 0.75001200 0.50006400 0.37504900 1.0
La La2 1 0.25000700 0.50004400 0.62501200 1.0
La La3 1 0.25001400 0.50000600 0.12510700 1.0
La La4 1 0.34342000 0.20084300 0.91486200 1.0
La La5 1 0.34266900 0.20115100 0.41531300 1.0
La La6 1 0.84241800 0.20101000 0.66548900 1.0
La La7 1 0.84284800 0.20095700 0.16542500 1.0
La La8 1 0.15781800 0.79898800 0.83428800 1.0
La La9 1 0.15686600 0.79901600 0.33479600 1.0
La La10 1 0.65704100 0.79890900 0.58489900 1.0
La La11 1 0.65690400 0.79915500 0.08493000 1.0
La La12 1 0.86811400 0.20980800 0.91783400 1.0
La La13 1 0.86867000 0.21014100 0.41803900 1.0
La La14 1 0.36885100 0.20977500 0.66822200 1.0
La La15 1 0.36855200 0.20999600 0.16808400 1.0
La La16 1 0.63101400 0.79004700 0.83168000 1.0
La La17 1 0.63160200 0.79018800 0.33196100 1.0
La La18 1 0.13155500 0.79005400 0.58202900 1.0
La La19 1 0.13170300 0.79005200 0.08216000 1.0
Mn Mn20 1 0.00011000 0.99999900 0.74997700 1.0
Mn Mn21 1 0.49985700 0.99997200 0.50001300 1.0
Mn Mn22 1 0.99986500 0.99999400 0.25004300 1.0
Mn Mn23 1 0.50016500 0.00001900 0.99993600 1.0
Re Re24 1 0.50008800 0.99989500 0.74971800 1.0
Re Re25 1 0.49989700 0.00010900 0.25029800 1.0
Re Re26 1 0.99990700 0.00010700 0.50032000 1.0
Re Re27 1 0.00010500 0.99988400 0.99968000 1.0
Re Re28 1 0.30301200 0.60529100 0.92841500 1.0
Re Re29 1 0.30317100 0.60553700 0.42823000 1.0
Re Re30 1 0.80309600 0.60538300 0.67834100 1.0
Re Re31 1 0.80306800 0.60541700 0.17825900 1.0
Re Re32 1 0.19687300 0.39454300 0.82171400 1.0
Re Re33 1 0.19695100 0.39466100 0.32166000 1.0
Re Re34 1 0.69690600 0.39461600 0.57169300 1.0
Re Re35 1 0.69690900 0.39455700 0.07169600 1.0
O O36 1 0.21936100 0.43422700 0.95471400 1.0
O O37 1 0.21935400 0.43422200 0.45459200 1.0
O O38 1 0.71932300 0.43425400 0.70467300 1.0
O O39 1 0.71936500 0.43411300 0.20463100 1.0
O O40 1 0.28061600 0.56571600 0.79538600 1.0
O O41 1 0.28070400 0.56586200 0.29531300 1.0
O O42 1 0.78064400 0.56571700 0.54535400 1.0
O O43 1 0.78059100 0.56581100 0.04533900 1.0
O O44 1 0.34039600 0.67523100 0.05735500 1.0
O O45 1 0.34049900 0.67535500 0.55728700 1.0
O O46 1 0.84049600 0.67538000 0.80730800 1.0
O O47 1 0.84037500 0.67527700 0.30731900 1.0
O O48 1 0.15955500 0.32468900 0.69276800 1.0
O O49 1 0.15955500 0.32467200 0.19262100 1.0
O O50 1 0.65947000 0.32459500 0.44267700 1.0
O O51 1 0.65966000 0.32480700 0.94267400 1.0
O O52 1 0.39917000 0.79848200 0.92540400 1.0
O O53 1 0.39919800 0.79864800 0.42539500 1.0
O O54 1 0.89911800 0.79841800 0.67535600 1.0
O O55 1 0.89921800 0.79849700 0.17533300 1.0
O O56 1 0.10084300 0.20153300 0.82466300 1.0
O O57 1 0.10082700 0.20156100 0.32461900 1.0
O O58 1 0.60085200 0.20141400 0.57456800 1.0
O O59 1 0.60074300 0.20143800 0.07465000 1.0
O O60 1 0.40961100 0.81679500 0.74251100 1.0
O O61 1 0.40953900 0.81732000 0.24259300 1.0
O O62 1 0.90991300 0.81758100 0.49261800 1.0
O O63 1 0.90990400 0.81769300 0.99262100 1.0
O O64 1 0.09017400 0.18222900 0.00730300 1.0
O O65 1 0.09000300 0.18244600 0.50745800 1.0
O O66 1 0.59053200 0.18320400 0.75742200 1.0
O O67 1 0.59032200 0.18270500 0.25747500 1.0
O O68 1 0.55446300 0.63540100 0.92563700 1.0
O O69 1 0.55501200 0.63538500 0.42588000 1.0
O O70 1 0.05475400 0.63528700 0.67579500 1.0
O O71 1 0.05500200 0.63545400 0.17570600 1.0
O O72 1 0.94528600 0.36479500 0.82424500 1.0
O O73 1 0.94507600 0.36450500 0.32431200 1.0
O O74 1 0.44527500 0.36465100 0.57417100 1.0
O O75 1 0.44513900 0.36453400 0.07426100 1.0
O O76 1 0.08082400 0.63466500 0.92889600 1.0
O O77 1 0.08034100 0.63457700 0.42915000 1.0
O O78 1 0.58052200 0.63446600 0.67904000 1.0
O O79 1 0.58041000 0.63466600 0.17898600 1.0
O O80 1 0.41951800 0.36565400 0.82098700 1.0
O O81 1 0.41945500 0.36522400 0.32108000 1.0
O O82 1 0.91946100 0.36543800 0.57091500 1.0
O O83 1 0.91945100 0.36529900 0.07094700 1.0
O O84 1 0.23960400 0.99646300 0.96813100 1.0
O O85 1 0.23940800 0.99640400 0.46838800 1.0
O O86 1 0.74021100 0.99637600 0.71835000 1.0
O O87 1 0.73988000 0.99657300 0.21799200 1.0
O O88 1 0.25988700 0.00356300 0.78172300 1.0
O O89 1 0.26001400 0.00349900 0.28195400 1.0
O O90 1 0.76049700 0.00369800 0.53152500 1.0
O O91 1 0.76051800 0.00345500 0.03193400 1.0
O O92 1 0.07755700 0.03762400 0.62464300 1.0
O O93 1 0.07687600 0.03799400 0.12436100 1.0
O O94 1 0.57704600 0.03761800 0.37441700 1.0
O O95 1 0.57702900 0.03823900 0.87460300 1.0
O O96 1 0.42330300 0.96189200 0.12563000 1.0
O O97 1 0.42265000 0.96223400 0.62534900 1.0
O O98 1 0.92276600 0.96247200 0.87561200 1.0
O O99 1 0.92283300 0.96192300 0.37539000 1.0
