基础信息
化学式
Ba14MnBi11
MP-ID
mp-567518
元素数
3
位点数
104
密度
6.3989
g/cm³
体积
4,438.84
ų
晶胞参数 a
18.2362
Å
晶胞参数 b
18.2362
Å
晶胞参数 c
18.2362
Å
α 角
117.45
°
β 角
117.45
°
γ 角
94.47
°
空间群
I4_1/acd
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tI
稳定性
Yes
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 |
|---|---|---|---|
| 13.23 | 6.6942 | 2.5 | (2,-2,0) |
| 14.31 | 6.1910 | 1.6 | (2,2,-2) |
| 14.99 | 5.9107 | 1.4 | (3,0,-2) |
| 17.11 | 5.1814 | 2.8 | (3,1,-3) |
| 18.75 | 4.7335 | 6.5 | (2,-2,2) |
| 19.53 | 4.5452 | 2.0 | (2,2,-4) |
| 20.04 | 4.4307 | 11.5 | (4,-1,-2) |
| 20.08 | 4.4214 | 21.8 | (3,-1,-3) |
| 20.64 | 4.3039 | 14.8 | (4,0,-3) |
| 20.78 | 4.2752 | 5.2 | (3,2,-4) |
| 21.16 | 4.1984 | 5.7 | (4,-2,-1) |
| 22.19 | 4.0060 | 7.5 | (4,-2,-2) |
| 22.54 | 3.9442 | 13.2 | (3,3,-4) |
| 23.51 | 3.7834 | 28.9 | (4,2,-4) |
| 23.66 | 3.7603 | 2.4 | (4,0,-4) |
| 23.77 | 3.7433 | 12.5 | (4,-3,-1) |
| 25.49 | 3.4947 | 8.6 | (5,-1,-3) |
| 25.59 | 3.4810 | 1.1 | (4,-3,-2) |
| 26.22 | 3.3982 | 3.0 | (4,2,-5) |
| 26.63 | 3.3471 | 38.7 | (4,-4,0) |
| 27.32 | 3.2643 | 88.7 | (4,3,-5) |
| 27.58 | 3.2347 | 87.4 | (5,-2,-3) |
| 28.02 | 3.1844 | 13.9 | (5,-1,-4) |
| 28.28 | 3.1557 | 40.5 | (3,-3,3) |
能量属性
形成能/原子
-0.87812
eV/atom
能量/原子
-3.90958
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-3.9096
eV/atom
体积/原子
42.68
ų
c/a 比
1.0000
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
16.1031
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.003630
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
Ba · 0.538
元素家族
Alkali-AlkEarth
溶质分数
0.462
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
0.8226
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.8389
J/mol·K
Ω 参数
5.5375
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
15.635%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5509
越小混合越稳定
VEC
3.462
价电子浓度，影响相稳定性
混合焓 ΔH_mix
1.022
kJ/mol 且负值为放热混合
熵归一化
0.7487
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-567518
参考引用
The crystal structure and related material properties of Ba14MnBi11 were obtained from the Materials Project database (MP-ID: mp-567518, 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_Ba14MnBi11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.23619210
_cell_length_b 18.23619210
_cell_length_c 18.23619210
_cell_angle_alpha 117.45216489
_cell_angle_beta 117.45216489
_cell_angle_gamma 94.47270632
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba14MnBi11
_chemical_formula_sum 'Ba56 Mn4 Bi44'
_cell_volume 4438.83552400
_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 0.59082100 0.86963000 0.36584000 1.0
Ba Ba1 1 0.12357000 0.96233900 0.52284400 1.0
Ba Ba2 1 0.76840200 0.37500000 0.89340200 1.0
Ba Ba3 1 0.12500000 0.73159800 0.10659800 1.0
Ba Ba4 1 0.85072600 0.18949500 0.97715600 1.0
Ba Ba5 1 0.12643000 0.14927400 0.33876900 1.0
Ba Ba6 1 0.35318700 0.74861300 0.35395600 1.0
Ba Ba7 1 0.89927400 0.06050500 0.52284400 1.0
Ba Ba8 1 0.93949500 0.46233900 0.83876900 1.0
Ba Ba9 1 0.03766100 0.56050500 0.16123100 1.0
Ba Ba10 1 0.15917900 0.38037000 0.13416000 1.0
Ba Ba11 1 0.00379000 0.36963000 0.27880800 1.0
Ba Ba12 1 0.43949500 0.60072600 0.47715600 1.0
Ba Ba13 1 0.31050500 0.64927400 0.02284400 1.0
Ba Ba14 1 0.61963000 0.75379000 0.77880800 1.0
Ba Ba15 1 0.24621000 0.02501800 0.86584000 1.0
Ba Ba16 1 0.12500000 0.23159800 0.60659800 1.0
Ba Ba17 1 0.50076900 0.10534400 0.35395600 1.0
Ba Ba18 1 0.39465600 0.99923100 0.64604400 1.0
Ba Ba19 1 0.35534400 0.25076900 0.85395600 1.0
Ba Ba20 1 0.62357000 0.10072600 0.16123100 1.0
Ba Ba21 1 0.48159800 0.87500000 0.10659800 1.0
Ba Ba22 1 0.27501800 0.99621000 0.36584000 1.0
Ba Ba23 1 0.74923100 0.60318700 0.10457500 1.0
Ba Ba24 1 0.62500000 0.01840200 0.89340200 1.0
Ba Ba25 1 0.49861300 0.64465600 0.89542500 1.0
Ba Ba26 1 0.97498200 0.84082100 0.22119200 1.0
Ba Ba27 1 0.00076900 0.64681300 0.39542500 1.0
Ba Ba28 1 0.24923100 0.14465600 0.14604400 1.0
Ba Ba29 1 0.39927400 0.87643000 0.83876900 1.0
Ba Ba30 1 0.62500000 0.51840200 0.39340200 1.0
Ba Ba31 1 0.99861300 0.10318700 0.85395600 1.0
Ba Ba32 1 0.65917900 0.52501800 0.77880800 1.0
Ba Ba33 1 0.63037000 0.90917900 0.63416000 1.0
Ba Ba34 1 0.77501800 0.40917900 0.27880800 1.0
Ba Ba35 1 0.21233900 0.87357000 0.02284400 1.0
Ba Ba36 1 0.89465600 0.24861300 0.39542500 1.0
Ba Ba37 1 0.81050500 0.78766100 0.66123100 1.0
Ba Ba38 1 0.85318700 0.49923100 0.60457500 1.0
Ba Ba39 1 0.74621000 0.88037000 0.22119200 1.0
Ba Ba40 1 0.62643000 0.28766100 0.97715600 1.0
Ba Ba41 1 0.75138700 0.14681300 0.64604400 1.0
Ba Ba42 1 0.13037000 0.49621000 0.72119200 1.0
Ba Ba43 1 0.98159800 0.87500000 0.60659800 1.0
Ba Ba44 1 0.09082100 0.72498200 0.72119200 1.0
Ba Ba45 1 0.11963000 0.34082100 0.86584000 1.0
Ba Ba46 1 0.25138700 0.60534400 0.60457500 1.0
Ba Ba47 1 0.39681300 0.50138700 0.14604400 1.0
Ba Ba48 1 0.35072600 0.37357000 0.66123100 1.0
Ba Ba49 1 0.85534400 0.00138700 0.10457500 1.0
Ba Ba50 1 0.47498200 0.25379000 0.13416000 1.0
Ba Ba51 1 0.26840200 0.37500000 0.39340200 1.0
Ba Ba52 1 0.50379000 0.22498200 0.63416000 1.0
Ba Ba53 1 0.53766100 0.37643000 0.47715600 1.0
Ba Ba54 1 0.89681300 0.75076900 0.89542500 1.0
Ba Ba55 1 0.71233900 0.68949500 0.33876900 1.0
Mn Mn56 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn57 1 0.25000000 0.75000000 0.50000000 1.0
Mn Mn58 1 0.75000000 0.25000000 0.50000000 1.0
Mn Mn59 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi60 1 0.55438800 0.69755200 0.40845600 1.0
Bi Bi61 1 0.13103700 0.36896300 0.50000000 1.0
Bi Bi62 1 0.44233900 0.81144600 0.63649400 1.0
Bi Bi63 1 0.05584500 0.92495300 0.86350600 1.0
Bi Bi64 1 0.30766100 0.43855400 0.86350600 1.0
Bi Bi65 1 0.85406800 0.44561200 0.14316400 1.0
Bi Bi66 1 0.36896300 0.86896300 0.23792600 1.0
Bi Bi67 1 0.25000000 0.25000000 0.00000000 1.0
Bi Bi68 1 0.07504700 0.93855400 0.13089300 1.0
Bi Bi69 1 0.96090400 0.05244800 0.35683600 1.0
Bi Bi70 1 0.30244800 0.71090400 0.85683600 1.0
Bi Bi71 1 0.63103700 0.13103700 0.76207400 1.0
Bi Bi72 1 0.78909600 0.19755200 0.14316400 1.0
Bi Bi73 1 0.88103700 0.61896300 0.00000000 1.0
Bi Bi74 1 0.44755200 0.53909600 0.64316400 1.0
Bi Bi75 1 0.39593200 0.03909600 0.09154400 1.0
Bi Bi76 1 0.28909600 0.14593200 0.59154400 1.0
Bi Bi77 1 0.55584500 0.69233900 0.13089300 1.0
Bi Bi78 1 0.94233900 0.30584500 0.63089300 1.0
Bi Bi79 1 0.69415500 0.32504700 0.63649400 1.0
Bi Bi80 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi81 1 0.61896300 0.88103700 0.00000000 1.0
Bi Bi82 1 0.46090400 0.10406800 0.90845600 1.0
Bi Bi83 1 0.94755200 0.30438800 0.90845600 1.0
Bi Bi84 1 0.38103700 0.38103700 0.26207400 1.0
Bi Bi85 1 0.18855400 0.82504700 0.63089300 1.0
Bi Bi86 1 0.19561200 0.55244800 0.09154400 1.0
Bi Bi87 1 0.80244800 0.94561200 0.59154400 1.0
Bi Bi88 1 0.68855400 0.05766100 0.36350600 1.0
Bi Bi89 1 0.69561200 0.60406800 0.64316400 1.0
Bi Bi90 1 0.57504700 0.44415500 0.13649400 1.0
Bi Bi91 1 0.89593200 0.80438800 0.35683600 1.0
Bi Bi92 1 0.05438800 0.64593200 0.85683600 1.0
Bi Bi93 1 0.67495300 0.31144600 0.36910700 1.0
Bi Bi94 1 0.80766100 0.94415500 0.86910700 1.0
Bi Bi95 1 0.06144600 0.19233900 0.13649400 1.0
Bi Bi96 1 0.56144600 0.42495300 0.86910700 1.0
Bi Bi97 1 0.17495300 0.80584500 0.36350600 1.0
Bi Bi98 1 0.86896300 0.63103700 0.50000000 1.0
Bi Bi99 1 0.75000000 0.75000000 0.00000000 1.0
Bi Bi100 1 0.11896300 0.11896300 0.73792600 1.0
Bi Bi101 1 0.19415500 0.55766100 0.36910700 1.0
Bi Bi102 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi103 1 0.35406800 0.21090400 0.40845600 1.0
