Ca14MnBi11
传统材料 TRAMP-ID: mp-570149 · 空间群: I4_1/acd (#142)
基础信息
化学式
Ca14MnBi11
MP-ID
mp-570149
元素数
3
位点数
104
密度
5.8402
g/cm³
体积
3,315.06
ų
晶胞参数 a
16.5582
Å
晶胞参数 b
16.5582
Å
晶胞参数 c
16.5582
Å
α 角
117.65
°
β 角
117.65
°
γ 角
94.13
°
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
-
能量属性
形成能/原子
-0.99567
eV/atom
能量/原子
-30.10123
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-30.1012
eV/atom
体积/原子
31.88
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
16.8916
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.005100
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
Ca · 0.538
元素家族
N/A
溶质分数
0.462
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.595
家族
Ca-rich Multi-Component
基质元素
Ca · 0.538
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-570149
参考引用
The crystal structure and related material properties of Ca14MnBi11 were obtained from the Materials Project database (MP-ID: mp-570149, 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_Ca14MnBi11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.55823867
_cell_length_b 16.55823766
_cell_length_c 16.55823863
_cell_angle_alpha 117.64647862
_cell_angle_beta 117.64648021
_cell_angle_gamma 94.12717095
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca14MnBi11
_chemical_formula_sum 'Ca56 Mn4 Bi44'
_cell_volume 3315.05773336
_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
Ca Ca0 1 0.30737011 0.64597364 0.01862461 1.0
Ca Ca1 1 0.40047064 0.00384128 0.64926790 1.0
Ca Ca2 1 0.39597346 0.87734898 0.83860343 1.0
Ca Ca3 1 0.16133090 0.37866173 0.13398727 1.0
Ca Ca4 1 0.03874534 0.55737003 0.16139651 1.0
Ca Ca5 1 0.25383703 0.15046696 0.14926540 1.0
Ca Ca6 1 0.99615882 0.64542758 0.39662950 1.0
Ca Ca7 1 0.21125188 0.87265420 0.01862564 1.0
Ca Ca8 1 0.47908942 0.87500220 0.10409155 1.0
Ca Ca9 1 0.84953308 0.99879935 0.10337003 1.0
Ca Ca10 1 0.62500128 0.52091058 0.39591277 1.0
Ca Ca11 1 0.34952936 0.24615872 0.85073210 1.0
Ca Ca12 1 0.85402844 0.19262628 0.98137422 1.0
Ca Ca13 1 0.74467622 0.87866688 0.21733326 1.0
Ca Ca14 1 0.77091052 0.37499870 0.89590841 1.0
Ca Ca15 1 0.12133291 0.33866622 0.86600939 1.0
Ca Ca16 1 0.94262609 0.46125172 0.83859769 1.0
Ca Ca17 1 0.75384118 0.60457242 0.10337050 1.0
Ca Ca18 1 0.71125466 0.69262997 0.33860349 1.0
Ca Ca19 1 0.49616297 0.09953304 0.35073460 1.0
Ca Ca20 1 0.90046692 0.25120065 0.39662997 1.0
Ca Ca21 1 0.35457267 0.75120200 0.35073233 1.0
Ca Ca22 1 0.35402654 0.37265102 0.66139657 1.0
Ca Ca23 1 0.50532561 0.22265650 0.63398747 1.0
Ca Ca24 1 0.24467439 0.02734350 0.86601253 1.0
Ca Ca25 1 0.62265383 0.10402840 0.16140220 1.0
Ca Ca26 1 0.85457068 0.50383711 0.60337019 1.0
Ca Ca27 1 0.89542932 0.74616289 0.89662981 1.0
Ca Ca28 1 0.89597156 0.05737372 0.51862578 1.0
Ca Ca29 1 0.12265109 0.96125451 0.51862483 1.0
Ca Ca30 1 0.62866709 0.91133378 0.63399061 1.0
Ca Ca31 1 0.08866641 0.72265707 0.71733329 1.0
Ca Ca32 1 0.12734617 0.14597160 0.33859780 1.0
Ca Ca33 1 0.27091058 0.37499780 0.39590845 1.0
Ca Ca34 1 0.53874812 0.37734580 0.48137436 1.0
Ca Ca35 1 0.62500201 0.02091069 0.89591174 1.0
Ca Ca36 1 0.74879937 0.14542924 0.64926547 1.0
Ca Ca37 1 0.00532378 0.37133312 0.28266674 1.0
Ca Ca38 1 0.12866201 0.49467448 0.71733083 1.0
Ca Ca39 1 0.50120202 0.65047058 0.89662941 1.0
Ca Ca40 1 0.97265644 0.83866890 0.21733091 1.0
Ca Ca41 1 0.58866910 0.87133827 0.36601273 1.0
Ca Ca42 1 0.12499799 0.22908931 0.60408826 1.0
Ca Ca43 1 0.24879798 0.59952942 0.60337059 1.0
Ca Ca44 1 0.77734356 0.41133110 0.28266909 1.0
Ca Ca45 1 0.62133799 0.75532552 0.78266917 1.0
Ca Ca46 1 0.44262989 0.60402636 0.48137539 1.0
Ca Ca47 1 0.12499872 0.72909042 0.10408823 1.0
Ca Ca48 1 0.62734891 0.28874549 0.98137517 1.0
Ca Ca49 1 0.97908948 0.87500130 0.60409159 1.0
Ca Ca50 1 0.39542733 0.49879800 0.14926767 1.0
Ca Ca51 1 0.27734316 0.99467652 0.36600948 1.0
Ca Ca52 1 0.66133359 0.52734293 0.78266671 1.0
Ca Ca53 1 0.00120063 0.10457076 0.85073453 1.0
Ca Ca54 1 0.80737391 0.78874828 0.66140231 1.0
Ca Ca55 1 0.47265684 0.25532348 0.13399052 1.0
Mn Mn56 1 0.00000006 0.99999999 0.99999985 1.0
Mn Mn57 1 0.50000007 0.49999996 0.99999991 1.0
Mn Mn58 1 0.24999993 0.75000004 0.50000009 1.0
Mn Mn59 1 0.74999994 0.25000001 0.50000015 1.0
Bi Bi60 1 0.29544333 0.43084128 0.85342317 1.0
Bi Bi61 1 0.36272943 0.86273094 0.22545940 1.0
Bi Bi62 1 0.79544691 0.94202146 0.86460415 1.0
Bi Bi63 1 0.17258176 0.80797995 0.35342326 1.0
Bi Bi64 1 0.95816386 0.05109566 0.35325827 1.0
Bi Bi65 1 0.18084128 0.82741815 0.63539816 1.0
Bi Bi66 1 0.11272751 0.11272896 0.72545938 1.0
Bi Bi67 1 0.79183614 0.19890434 0.14674173 1.0
Bi Bi68 1 0.35490576 0.20816381 0.40706814 1.0
Bi Bi69 1 0.24999855 0.24999854 0.99999988 1.0
Bi Bi70 1 0.80109602 0.94783719 0.59293206 1.0
Bi Bi71 1 0.45455667 0.81915872 0.64657683 1.0
Bi Bi72 1 0.05797870 0.92258285 0.85342540 1.0
Bi Bi73 1 0.86272930 0.63727067 0.50000155 1.0
Bi Bi74 1 0.55216529 0.69890524 0.40707030 1.0
Bi Bi75 1 0.68084248 0.04544683 0.35342553 1.0
Bi Bi76 1 0.06915752 0.20455317 0.14657447 1.0
Bi Bi77 1 0.13726923 0.36272781 0.49999860 1.0
Bi Bi78 1 0.19202001 0.54544325 0.36460191 1.0
Bi Bi79 1 0.38727057 0.38726906 0.27454060 1.0
Bi Bi80 1 0.50000145 0.00000146 0.50000012 1.0
Bi Bi81 1 0.07741725 0.93084261 0.13539573 1.0
Bi Bi82 1 0.56915872 0.42258185 0.86460184 1.0
Bi Bi83 1 0.44890538 0.54183495 0.64674065 1.0
Bi Bi84 1 0.67258275 0.31915739 0.36460427 1.0
Bi Bi85 1 0.45816487 0.10490545 0.90707015 1.0
Bi Bi86 1 0.39509424 0.04183619 0.09293186 1.0
Bi Bi87 1 0.89509425 0.80216525 0.35325951 1.0
Bi Bi88 1 0.69783720 0.60490554 0.64674190 1.0
Bi Bi89 1 0.69202130 0.32741715 0.64657460 1.0
Bi Bi90 1 0.75000119 0.75000109 0.99999992 1.0
Bi Bi91 1 0.19783471 0.55109476 0.09292970 1.0
Bi Bi92 1 0.95455309 0.30797854 0.63539585 1.0
Bi Bi93 1 0.85490575 0.44783475 0.14674049 1.0
Bi Bi94 1 0.88727070 0.61272933 0.99999845 1.0
Bi Bi95 1 0.30109462 0.70816505 0.85325935 1.0
Bi Bi96 1 0.99999881 0.49999891 0.50000008 1.0
Bi Bi97 1 0.29183513 0.14509455 0.59292985 1.0
Bi Bi98 1 0.63727249 0.13727104 0.77454062 1.0
Bi Bi99 1 0.55797999 0.70455675 0.13539809 1.0
Bi Bi100 1 0.57741824 0.44202005 0.14657674 1.0
Bi Bi101 1 0.05216280 0.64509446 0.85325810 1.0
Bi Bi102 1 0.94890398 0.30216281 0.90706794 1.0
Bi Bi103 1 0.61273077 0.88727219 0.00000140 1.0