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AcMo2F8

Alexandria ALEX

Alex-ID: agm005997818 · 空间群: C2/m (#12)

基础信息

化学式
AcMo2F8
Alex-ID
agm005997818
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
184.04
ų
晶胞参数 a
4.2703
Å
晶胞参数 b
6.9867
Å
晶胞参数 c
7.2881
Å
α 角
121.42
°
β 角
90.03
°
γ 角
83.74
°

组成

元素组成(原子分数)
组成信息
化学式
AcMo2F8
Ac
1.00 · 9.1%
Mo
2.00 · 18.2%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.2655
eV/atom
形成能
-3.1382
eV/atom
校正后总能量
-71.6554
eV
原始总能量
-64.5934
eV

电子结构

间接带隙
2.0846
eV
直接带隙
2.0846
eV
费米能级态密度
0.0000
总磁矩
7.0000
μB

其他信息

原型 ID

AB2C8_558_spg12

分解产物

MoF3 Mo AcF3

计算时间

2023-10-16 08:45:49.840074

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: agm005997818).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005997818
data_agm005997818
_cell_length_a     4.27025
_cell_length_b     6.98674
_cell_length_c     7.28809
_cell_angle_alpha  121.42094
_cell_angle_beta   90.02839
_cell_angle_gamma  83.74142
_cell_volume       184.04272
_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
  Ac1 Ac 0.00000 0.00000 0.99999 1.00000
  Mo1 Mo 0.35011 0.25019 0.62515 1.00000
  Mo2 Mo 0.64989 0.74981 0.37483 1.00000
  F1 F 0.14967 0.76742 0.38358 1.00000
  F2 F 0.85033 0.23258 0.61638 1.00000
  F3 F 0.67290 0.79848 0.11223 1.00000
  F4 F 0.32660 0.20197 0.31411 1.00000
  F5 F 0.21786 0.60723 0.80381 1.00000
  F6 F 0.32710 0.20153 0.88776 1.00000
  F7 F 0.67341 0.79802 0.68587 1.00000
  F8 F 0.78214 0.39277 0.19619 1.00000
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