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CeThF7

Alexandria ALEX

Alex-ID: agm024187575 · 空间群: P2_1/m (#11)

基础信息

化学式
CeThF7
Alex-ID
agm024187575
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
355.13
ų
晶胞参数 a
6.5037
Å
晶胞参数 b
6.3189
Å
晶胞参数 c
8.8466
Å
α 角
90.00
°
β 角
102.36
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeThF7
Ce
2.00 · 11.1%
Th
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0305
eV/atom
形成能
-4.4061
eV/atom
校正后总能量
-125.9105
eV
原始总能量
-125.9105
eV

电子结构

间接带隙
0.0385
eV
直接带隙
0.0419
eV
费米能级态密度
19.5414
总磁矩
2.0001
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

ThF4 CeF3

计算时间

2025-01-02 10:04:51

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: agm024187575).

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 agm024187575
data_agm024187575
_cell_length_a     6.50367
_cell_length_b     6.31891
_cell_length_c     8.84655
_cell_angle_alpha  90.00000
_cell_angle_beta   102.36389
_cell_angle_gamma  90.00000
_cell_volume       355.12685
_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
  Ce1 Ce 0.81718 0.75000 0.22681 1.00000
  Ce2 Ce 0.18282 0.25000 0.77319 1.00000
  Th1 Th 0.65393 0.75000 0.69146 1.00000
  Th2 Th 0.34607 0.25000 0.30854 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
  F2 F 0.50000 0.00000 0.50000 1.00000
  F3 F 0.90453 0.01124 0.75203 1.00000
  F4 F 0.09547 0.51124 0.24797 1.00000
  F5 F 0.90453 0.48876 0.75203 1.00000
  F6 F 0.09547 0.98876 0.24797 1.00000
  F7 F 0.42300 0.52402 0.78482 1.00000
  F8 F 0.57700 0.02402 0.21518 1.00000
  F9 F 0.76919 0.75000 0.96190 1.00000
  F10 F 0.23081 0.25000 0.03810 1.00000
  F11 F 0.84875 0.75000 0.49172 1.00000
  F12 F 0.15125 0.25000 0.50828 1.00000
  F13 F 0.42300 0.97598 0.78482 1.00000
  F14 F 0.57700 0.47598 0.21518 1.00000
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