MoP2NCl12

Alexandria ALEX

Alex-ID: agm005241111 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

MoP2NCl12

Alex-ID

agm005241111

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

2,003.58

Å³

晶胞参数 a

22.3987

晶胞参数 b

8.6034

晶胞参数 c

10.5864

α 角

79.15

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

MoP2NCl12

4.00 · 6.3%

8.00 · 12.5%

4.00 · 6.3%

48.00 · 75.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.1711

eV/atom

校正后总能量

-253.5482

原始总能量

-253.5482

电子结构

间接带隙

0.0000

直接带隙

0.0011

费米能级态密度

32.7819

总磁矩

4.0011

μB

其他信息

原型 ID

ABC2D12_3_spg14

分解产物

MoP2NCl12

计算时间

2023-05-02 00:20:44.289904

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: agm005241111).

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 agm005241111
data_agm005241111
_cell_length_a     22.39867
_cell_length_b     8.60343
_cell_length_c     10.58641
_cell_angle_alpha  79.14888
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2003.58157
_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
  Mo1 Mo 0.88928 0.15861 0.79175 1.00000
  Mo2 Mo 0.61072 0.15861 0.29175 1.00000
  Mo3 Mo 0.11072 0.84139 0.20825 1.00000
  Mo4 Mo 0.38928 0.84139 0.70825 1.00000
  P1 P 0.32873 0.29755 0.14399 1.00000
  P2 P 0.67127 0.70245 0.85601 1.00000
  P3 P 0.89630 0.46688 0.24481 1.00000
  P4 P 0.39630 0.53312 0.25519 1.00000
  P5 P 0.17127 0.29755 0.64399 1.00000
  P6 P 0.60370 0.46688 0.74481 1.00000
  P7 P 0.82873 0.70245 0.35601 1.00000
  P8 P 0.10370 0.53312 0.75519 1.00000
  N1 N 0.62349 0.57383 0.84201 1.00000
  N2 N 0.37651 0.42617 0.15799 1.00000
  N3 N 0.87651 0.57383 0.34201 1.00000
  N4 N 0.12349 0.42617 0.65799 1.00000
  Cl1 Cl 0.33057 0.66675 0.30205 1.00000
  Cl2 Cl 0.74654 0.61468 0.37975 1.00000
  Cl3 Cl 0.03987 0.67673 0.67750 1.00000
  Cl4 Cl 0.79778 0.11502 0.90437 1.00000
  Cl5 Cl 0.89681 0.88401 0.79321 1.00000
  Cl6 Cl 0.60319 0.88401 0.29321 1.00000
  Cl7 Cl 0.33567 0.80834 0.90248 1.00000
  Cl8 Cl 0.57257 0.59041 0.58138 1.00000
  Cl9 Cl 0.75346 0.61468 0.87975 1.00000
  Cl10 Cl 0.42743 0.40959 0.41862 1.00000
  Cl11 Cl 0.11825 0.56688 0.21439 1.00000
  Cl12 Cl 0.67562 0.87855 0.70485 1.00000
  Cl13 Cl 0.83567 0.19166 0.59752 1.00000
  Cl14 Cl 0.83057 0.33325 0.19795 1.00000
  Cl15 Cl 0.01997 0.80362 0.32025 1.00000
  Cl16 Cl 0.70222 0.11502 0.40437 1.00000
  Cl17 Cl 0.93898 0.12861 0.98842 1.00000
  Cl18 Cl 0.65185 0.79488 0.00771 1.00000
  Cl19 Cl 0.17562 0.12145 0.79515 1.00000
  Cl20 Cl 0.51997 0.19638 0.17975 1.00000
  Cl21 Cl 0.10319 0.11599 0.20679 1.00000
  Cl22 Cl 0.66943 0.33325 0.69795 1.00000
  Cl23 Cl 0.61825 0.43312 0.28561 1.00000
  Cl24 Cl 0.66433 0.19166 0.09752 1.00000
  Cl25 Cl 0.82438 0.87855 0.20485 1.00000
  Cl26 Cl 0.34815 0.20512 0.99229 1.00000
  Cl27 Cl 0.96013 0.32327 0.32250 1.00000
  Cl28 Cl 0.20222 0.88498 0.09563 1.00000
  Cl29 Cl 0.56102 0.12861 0.48842 1.00000
  Cl30 Cl 0.46013 0.67673 0.17750 1.00000
  Cl31 Cl 0.16433 0.80834 0.40248 1.00000
  Cl32 Cl 0.39681 0.11599 0.70679 1.00000
  Cl33 Cl 0.06102 0.87139 0.01158 1.00000
  Cl34 Cl 0.48003 0.80362 0.82025 1.00000
  Cl35 Cl 0.29778 0.88498 0.59563 1.00000
  Cl36 Cl 0.98003 0.19638 0.67975 1.00000
  Cl37 Cl 0.25346 0.38532 0.62025 1.00000
  Cl38 Cl 0.92743 0.59041 0.08138 1.00000
  Cl39 Cl 0.15185 0.20512 0.49229 1.00000
  Cl40 Cl 0.88175 0.43312 0.78561 1.00000
  Cl41 Cl 0.32438 0.12145 0.29515 1.00000
  Cl42 Cl 0.07257 0.40959 0.91862 1.00000
  Cl43 Cl 0.16943 0.66675 0.80205 1.00000
  Cl44 Cl 0.43898 0.87139 0.51158 1.00000
  Cl45 Cl 0.84815 0.79488 0.50771 1.00000
  Cl46 Cl 0.24654 0.38532 0.12025 1.00000
  Cl47 Cl 0.53987 0.32327 0.82250 1.00000
  Cl48 Cl 0.38175 0.56688 0.71439 1.00000

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