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CeTmF7

Alexandria ALEX

Alex-ID: agm024199065 · 空间群: P2_1 (#4)

基础信息

化学式
CeTmF7
Alex-ID
agm024199065
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
304.93
ų
晶胞参数 a
5.9720
Å
晶胞参数 b
6.1803
Å
晶胞参数 c
8.4378
Å
α 角
78.27
°
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
CeTmF7
Ce
2.00 · 11.1%
Tm
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0127
eV/atom
形成能
-4.2660
eV/atom
校正后总能量
-117.4872
eV
原始总能量
-117.4872
eV

电子结构

间接带隙
2.2144
eV
直接带隙
2.2159
eV
费米能级态密度
0.0000
总磁矩
-0.0028
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

Ce3TmF15 TmF3

计算时间

2024-11-11 02:47:02.207851

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: agm024199065).

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 agm024199065
data_agm024199065
_cell_length_a     5.97202
_cell_length_b     6.18033
_cell_length_c     8.43781
_cell_angle_alpha  78.27052
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.92839
_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 0.70261 0.33933 0.69366 1.00000
  Ce2 Ce 0.20261 0.66067 0.30634 1.00000
  Tm1 Tm 0.70771 0.18737 0.22812 1.00000
  Tm2 Tm 0.20771 0.81263 0.77188 1.00000
  F1 F 0.88736 0.54037 0.48423 1.00000
  F2 F 0.38736 0.45963 0.51577 1.00000
  F3 F 0.43889 0.08309 0.76380 1.00000
  F4 F 0.93889 0.91691 0.23620 1.00000
  F5 F 0.96119 0.07214 0.75394 1.00000
  F6 F 0.46119 0.92786 0.24606 1.00000
  F7 F 0.97644 0.54416 0.78681 1.00000
  F8 F 0.47644 0.45584 0.21319 1.00000
  F9 F 0.69915 0.24268 0.97020 1.00000
  F10 F 0.19915 0.75733 0.02980 1.00000
  F11 F 0.70043 0.14566 0.48695 1.00000
  F12 F 0.20043 0.85434 0.51305 1.00000
  F13 F 0.50258 0.60965 0.77380 1.00000
  F14 F 0.00258 0.39035 0.22620 1.00000
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