MoC4(O2F3)2

Alexandria ALEX

Alex-ID: agm005231005 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MoC4(O2F3)2

Alex-ID

agm005231005

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

441.43

Å³

晶胞参数 a

5.6200

晶胞参数 b

8.5556

晶胞参数 c

9.2985

α 角

87.82

β 角

86.82

γ 角

81.61

组成

元素组成（原子分数）

组成信息

化学式

MoC4(O2F3)2

2.00 · 6.7%

8.00 · 26.7%

12.00 · 40.0%

能量与稳定性

凸包上方能量

0.3375

eV/atom

形成能

-1.6851

eV/atom

校正后总能量

-202.7186

原始总能量

-190.0383

电子结构

间接带隙

2.7563

直接带隙

2.7930

费米能级态密度

0.0000

总磁矩

-0.0439

μB

其他信息

原型 ID

AB4C4D6_10_spg2

分解产物

MoF3 CF4 CO2 C

计算时间

2023-05-14 04:13:23.666851

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: agm005231005).

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 agm005231005
data_agm005231005
_cell_length_a     5.61998
_cell_length_b     8.55559
_cell_length_c     9.29852
_cell_angle_alpha  87.82143
_cell_angle_beta   86.82486
_cell_angle_gamma  81.60994
_cell_volume       441.42719
_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 0.84623 0.43530 0.03827 1.00000
  Mo2 Mo 0.15377 0.56470 0.96173 1.00000
  C1 C 0.03008 0.35434 0.74265 1.00000
  C2 C 0.96992 0.64566 0.25735 1.00000
  C3 C 0.03678 0.27293 0.59640 1.00000
  C4 C 0.96322 0.72707 0.40360 1.00000
  C5 C 0.48493 0.12561 0.19541 1.00000
  C6 C 0.51507 0.87439 0.80459 1.00000
  C7 C 0.30966 0.25726 0.12238 1.00000
  C8 C 0.69034 0.74274 0.87762 1.00000
  O1 O 0.18183 0.44764 0.76004 1.00000
  O2 O 0.81817 0.55236 0.23996 1.00000
  O3 O 0.12961 0.67987 0.16382 1.00000
  O4 O 0.87039 0.32013 0.83618 1.00000
  O5 O 0.40297 0.37138 0.05871 1.00000
  O6 O 0.59703 0.62862 0.94129 1.00000
  O7 O 0.08790 0.24630 0.13150 1.00000
  O8 O 0.91210 0.75370 0.86850 1.00000
  F1 F 0.18015 0.33736 0.49556 1.00000
  F2 F 0.81985 0.66264 0.50444 1.00000
  F3 F 0.18749 0.71410 0.45316 1.00000
  F4 F 0.81251 0.28590 0.54684 1.00000
  F5 F 0.59476 0.18864 0.30128 1.00000
  F6 F 0.40524 0.81136 0.69872 1.00000
  F7 F 0.12346 0.11660 0.61230 1.00000
  F8 F 0.87654 0.88340 0.38770 1.00000
  F9 F 0.66010 0.06322 0.09745 1.00000
  F10 F 0.33990 0.93678 0.90255 1.00000
  F11 F 0.62809 0.99187 0.74755 1.00000
  F12 F 0.37191 0.00813 0.25245 1.00000

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