Ni12Mo18P7

Alexandria ALEX

Alex-ID: agm005256484 · 空间群: P3m1 (#156)

Alexandria Database API

基础信息

化学式

Ni12Mo18P7

Alex-ID

agm005256484

元素数

位点数

空间群

P3m1 (#156)

晶系

trigonal

体积

974.16

Å³

晶胞参数 a

7.7208

晶胞参数 b

7.7208

晶胞参数 c

18.8703

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ni12Mo18P7

24.00 · 32.4%

36.00 · 48.6%

14.00 · 18.9%

能量与稳定性

凸包上方能量

0.0664

eV/atom

形成能

-0.2704

eV/atom

校正后总能量

-624.4832

原始总能量

-624.4832

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

43.1031

总磁矩

0.0000

μB

其他信息

原型 ID

A7B12C18_0_spg156

分解产物

NiMoP Ni2Mo Mo

计算时间

2024-10-09 05:06:59

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: agm005256484).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005256484
data_agm005256484
_cell_length_a     7.72079
_cell_length_b     7.72079
_cell_length_c     18.87028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       974.16459
_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
  Ni1 Ni 0.55731 0.11461 0.85570 1.00000
  Ni2 Ni 0.22520 0.45041 0.19379 1.00000
  Ni3 Ni 0.89360 0.78720 0.53093 1.00000
  Ni4 Ni 0.88539 0.44269 0.85570 1.00000
  Ni5 Ni 0.54959 0.77480 0.19379 1.00000
  Ni6 Ni 0.21280 0.10640 0.53093 1.00000
  Ni7 Ni 0.66667 0.33333 0.75310 1.00000
  Ni8 Ni 0.33333 0.66667 0.08399 1.00000
  Ni9 Ni 0.00000 0.00000 0.42068 1.00000
  Ni10 Ni 0.55731 0.44269 0.85570 1.00000
  Ni11 Ni 0.22520 0.77480 0.19379 1.00000
  Ni12 Ni 0.89360 0.10640 0.53093 1.00000
  Ni13 Ni 0.10684 0.21367 0.72388 1.00000
  Ni14 Ni 0.77475 0.54950 0.05515 1.00000
  Ni15 Ni 0.44179 0.88358 0.39075 1.00000
  Ni16 Ni 0.78633 0.89316 0.72388 1.00000
  Ni17 Ni 0.45050 0.22525 0.05515 1.00000
  Ni18 Ni 0.11642 0.55821 0.39075 1.00000
  Ni19 Ni 0.00000 0.00000 0.83161 1.00000
  Ni20 Ni 0.66667 0.33333 0.16429 1.00000
  Ni21 Ni 0.33333 0.66667 0.49693 1.00000
  Ni22 Ni 0.10684 0.89316 0.72388 1.00000
  Ni23 Ni 0.77475 0.22525 0.05515 1.00000
  Ni24 Ni 0.44179 0.55821 0.39075 1.00000
  Mo1 Mo 0.85864 0.71728 0.92784 1.00000
  Mo2 Mo 0.52668 0.05336 0.26405 1.00000
  Mo3 Mo 0.21152 0.42304 0.60662 1.00000
  Mo4 Mo 0.45371 0.54629 0.72486 1.00000
  Mo5 Mo 0.13983 0.86017 0.06945 1.00000
  Mo6 Mo 0.80760 0.19240 0.40541 1.00000
  Mo7 Mo 0.28272 0.14136 0.92784 1.00000
  Mo8 Mo 0.94664 0.47332 0.26405 1.00000
  Mo9 Mo 0.57696 0.78848 0.60662 1.00000
  Mo10 Mo 0.45371 0.90742 0.72486 1.00000
  Mo11 Mo 0.13983 0.27965 0.06945 1.00000
  Mo12 Mo 0.80760 0.61520 0.40541 1.00000
  Mo13 Mo 0.85864 0.14136 0.92784 1.00000
  Mo14 Mo 0.52668 0.47332 0.26405 1.00000
  Mo15 Mo 0.21152 0.78848 0.60662 1.00000
  Mo16 Mo 0.09258 0.54629 0.72486 1.00000
  Mo17 Mo 0.72035 0.86017 0.06945 1.00000
  Mo18 Mo 0.38480 0.19240 0.40541 1.00000
  Mo19 Mo 0.23952 0.11976 0.19001 1.00000
  Mo20 Mo 0.90754 0.45377 0.52668 1.00000
  Mo21 Mo 0.57333 0.78667 0.85399 1.00000
  Mo22 Mo 0.88024 0.76048 0.19001 1.00000
  Mo23 Mo 0.54623 0.09246 0.52668 1.00000
  Mo24 Mo 0.21333 0.42667 0.85399 1.00000
  Mo25 Mo 0.11902 0.88098 0.31057 1.00000
  Mo26 Mo 0.78679 0.21321 0.64526 1.00000
  Mo27 Mo 0.45296 0.54704 0.97383 1.00000
  Mo28 Mo 0.11902 0.23805 0.31057 1.00000
  Mo29 Mo 0.78679 0.57359 0.64526 1.00000
  Mo30 Mo 0.45296 0.90592 0.97383 1.00000
  Mo31 Mo 0.88024 0.11976 0.19001 1.00000
  Mo32 Mo 0.54623 0.45377 0.52668 1.00000
  Mo33 Mo 0.21333 0.78667 0.85399 1.00000
  Mo34 Mo 0.76195 0.88098 0.31057 1.00000
  Mo35 Mo 0.42641 0.21321 0.64526 1.00000
  Mo36 Mo 0.09408 0.54704 0.97383 1.00000
  P1 P 0.83327 0.16673 0.78850 1.00000
  P2 P 0.50135 0.49865 0.12405 1.00000
  P3 P 0.16804 0.83196 0.46275 1.00000
  P4 P 0.83327 0.66654 0.78850 1.00000
  P5 P 0.50135 0.00270 0.12405 1.00000
  P6 P 0.16804 0.33608 0.46275 1.00000
  P7 P 0.66667 0.33333 0.95627 1.00000
  P8 P 0.33333 0.66667 0.29382 1.00000
  P9 P 0.00000 0.00000 0.62707 1.00000
  P10 P 0.33346 0.16673 0.78850 1.00000
  P11 P 0.99730 0.49865 0.12405 1.00000
  P12 P 0.66392 0.83196 0.46275 1.00000
  P13 P 0.00000 0.00000 0.99812 1.00000
  P14 P 0.66667 0.33333 0.33522 1.00000

获取直接链接