Ca14MnP11
Alexandria ALEXAlex-ID: agm006226986 · 空间群: Iba2 (#45)
基础信息
化学式
Ca14MnP11
Alex-ID
agm006226986
元素数
3
位点数
104
空间群
Iba2 (#45)
晶系
orthorhombic
体积
2,400.80
ų
晶胞参数 a
14.8946
Å
晶胞参数 b
14.8946
Å
晶胞参数 c
14.8946
Å
α 角
118.09
°
β 角
118.01
°
γ 角
93.41
°
组成
元素组成（原子分数）
组成信息
化学式
Ca14MnP11
Ca
56.00 · 53.8%
Mn
4.00 · 3.8%
P
44.00 · 42.3%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.1061
eV/atom
校正后总能量
-501.8631
eV
原始总能量
-501.8631
eV
电子结构
间接带隙
0.0180
eV
直接带隙
0.0253
eV
费米能级态密度
16.7141
总磁矩
15.8080
μB
其他信息
原型 ID
AB11C14_0_spg142
分解产物
Ca14MnP11
计算时间
2024-10-21 12:47:23
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006226986).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}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
# CIF generated by HEAS from Alexandria entry agm006226986
data_agm006226986
_cell_length_a 14.89460
_cell_length_b 14.89460
_cell_length_c 14.89460
_cell_angle_alpha 118.09340
_cell_angle_beta 118.00589
_cell_angle_gamma 93.41268
_cell_volume 2400.80379
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.50000 0.35114 0.85114 1.00000
Ca2 Ca 0.64514 0.62306 0.11456 1.00000
Ca3 Ca 0.87857 0.83912 0.37970 1.00000
Ca4 Ca 0.58566 0.49871 0.76887 1.00000
Ca5 Ca 0.72923 0.37170 0.09658 1.00000
Ca6 Ca 0.45942 0.33912 0.46055 1.00000
Ca7 Ca 0.36670 0.27057 0.14696 1.00000
Ca8 Ca 0.86729 0.72360 0.09727 1.00000
Ca9 Ca 0.69663 0.27424 0.77963 1.00000
Ca10 Ca 0.14412 0.99595 0.64864 1.00000
Ca11 Ca 0.97057 0.49416 0.11488 1.00000
Ca12 Ca 0.12361 0.77057 0.40387 1.00000
Ca13 Ca 0.85588 0.50452 0.85183 1.00000
Ca14 Ca 0.41434 0.18321 0.91305 1.00000
Ca15 Ca 0.77356 0.49858 0.58352 1.00000
Ca16 Ca 0.30337 0.08300 0.57761 1.00000
Ca17 Ca 0.99580 0.73076 0.90785 1.00000
Ca18 Ca 0.23061 0.13325 0.35186 1.00000
Ca19 Ca 0.87639 0.28026 0.64696 1.00000
Ca20 Ca 0.78140 0.63325 0.40264 1.00000
Ca21 Ca 0.00420 0.91205 0.73496 1.00000
Ca22 Ca 0.16071 0.03963 0.04048 1.00000
Ca23 Ca 0.27016 0.68321 0.26887 1.00000
Ca24 Ca 0.12143 0.50113 0.96055 1.00000
Ca25 Ca 0.00000 0.64727 0.64727 1.00000
Ca26 Ca 0.49150 0.96942 0.61456 1.00000
Ca27 Ca 0.27512 0.87170 0.14247 1.00000
Ca28 Ca 0.00085 0.37977 0.54048 1.00000
Ca29 Ca 0.50850 0.12306 0.47792 1.00000
Ca30 Ca 0.21860 0.62124 0.85186 1.00000
Ca31 Ca 0.99915 0.53963 0.37892 1.00000
Ca32 Ca 0.50000 0.85114 0.35114 1.00000
Ca33 Ca 0.37928 0.99416 0.02359 1.00000
Ca34 Ca 0.22644 0.80996 0.72502 1.00000
Ca35 Ca 0.35486 0.46942 0.97792 1.00000
Ca36 Ca 0.50539 0.58300 0.27963 1.00000
Ca37 Ca 0.72488 0.86735 0.59658 1.00000
Ca38 Ca 0.62633 0.22360 0.35630 1.00000
Ca39 Ca 0.27077 0.36735 0.64247 1.00000
Ca40 Ca 0.49461 0.77424 0.07761 1.00000
Ca41 Ca 0.17709 0.41205 0.40785 1.00000
Ca42 Ca 0.72984 0.99871 0.41305 1.00000
Ca43 Ca 0.08495 0.30996 0.08352 1.00000
Ca44 Ca 0.65269 0.00452 0.14864 1.00000
Ca45 Ca 0.37367 0.72998 0.59727 1.00000
Ca46 Ca 0.54058 0.00113 0.87970 1.00000
Ca47 Ca 0.34731 0.49595 0.35183 1.00000
Ca48 Ca 0.82291 0.23076 0.23496 1.00000
Ca49 Ca 0.63330 0.78026 0.90387 1.00000
Ca50 Ca 0.13271 0.22998 0.85630 1.00000
Ca51 Ca 0.02943 0.14431 0.52359 1.00000
Ca52 Ca 0.76939 0.12124 0.90264 1.00000
Ca53 Ca 0.91505 0.99858 0.22502 1.00000
Ca54 Ca 0.62072 0.64431 0.61488 1.00000
Ca55 Ca 0.83929 0.87977 0.87892 1.00000
Ca56 Ca 0.00000 0.14727 0.14727 1.00000
Mn1 Mn 0.62589 0.37373 0.24968 1.00000
Mn2 Mn 0.12405 0.87373 0.24784 1.00000
Mn3 Mn 0.87595 0.12379 0.74968 1.00000
Mn4 Mn 0.37411 0.62379 0.74784 1.00000
P1 P 0.55267 0.43089 0.11068 1.00000
P2 P 0.42465 0.26826 0.60252 1.00000
P3 P 0.74620 0.49582 0.99152 1.00000
P4 P 0.85465 0.60495 0.20989 1.00000
P5 P 0.76831 0.66947 0.84645 1.00000
P6 P 0.55757 0.44305 0.37890 1.00000
P7 P 0.06415 0.94305 0.38548 1.00000
P8 P 0.25380 0.24532 0.74962 1.00000
P9 P 0.67698 0.33644 0.60802 1.00000
P10 P 0.05323 0.94205 0.11990 1.00000
P11 P 0.83216 0.72865 0.65575 1.00000
P12 P 0.32302 0.93104 0.65946 1.00000
P13 P 0.05863 0.67857 0.10784 1.00000
P14 P 0.93585 0.32133 0.87890 1.00000
P15 P 0.98724 0.51394 0.75016 1.00000
P16 P 0.82215 0.44205 0.38882 1.00000
P17 P 0.32021 0.93089 0.37822 1.00000
P18 P 0.57535 0.17786 0.84361 1.00000
P19 P 0.16784 0.82359 0.89650 1.00000
P20 P 0.27158 0.43104 0.10802 1.00000
P21 P 0.01276 0.76292 0.52670 1.00000
P22 P 0.49570 0.74532 0.49152 1.00000
P23 P 0.39506 0.10495 0.25030 1.00000
P24 P 0.23169 0.07814 0.90116 1.00000
P25 P 0.14535 0.35524 0.75030 1.00000
P26 P 0.33425 0.67786 0.10252 1.00000
P27 P 0.92710 0.32359 0.15575 1.00000
P28 P 0.17785 0.56667 0.61990 1.00000
P29 P 0.67979 0.05801 0.61068 1.00000
P30 P 0.50430 0.99582 0.24962 1.00000
P31 P 0.57073 0.17857 0.11994 1.00000
P32 P 0.44243 0.82133 0.88548 1.00000
P33 P 0.17697 0.57814 0.34645 1.00000
P34 P 0.66575 0.76826 0.34361 1.00000
P35 P 0.44733 0.55801 0.87822 1.00000
P36 P 0.82303 0.16947 0.40116 1.00000
P37 P 0.23621 0.26292 0.25016 1.00000
P38 P 0.42927 0.54921 0.60784 1.00000
P39 P 0.94137 0.04921 0.61994 1.00000
P40 P 0.72842 0.83644 0.15946 1.00000
P41 P 0.76379 0.01394 0.02670 1.00000
P42 P 0.60494 0.85524 0.70989 1.00000
P43 P 0.07290 0.22865 0.39650 1.00000
P44 P 0.94677 0.06667 0.88882 1.00000
