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TmThF7

Alexandria ALEX

Alex-ID: agm024183547 · 空间群: P2_1 (#4)

基础信息

化学式
TmThF7
Alex-ID
agm024183547
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
322.05
ų
晶胞参数 a
6.2870
Å
晶胞参数 b
6.0881
Å
晶胞参数 c
8.5848
Å
α 角
90.00
°
β 角
101.45
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TmThF7
Tm
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
0.0074
eV/atom
形成能
-4.5131
eV/atom
校正后总能量
-124.9106
eV
原始总能量
-124.9106
eV

电子结构

间接带隙
6.6714
eV
直接带隙
6.6824
eV
费米能级态密度
0.0000
总磁矩
0.0673
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

ThF4 TmF3

计算时间

2024-12-08 09:31:12

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: agm024183547).

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 agm024183547
data_agm024183547
_cell_length_a     6.28697
_cell_length_b     6.08810
_cell_length_c     8.58475
_cell_angle_alpha  90.00000
_cell_angle_beta   101.44728
_cell_angle_gamma  90.00000
_cell_volume       322.05096
_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
  Tm1 Tm 0.81146 0.29475 0.72662 1.00000
  Tm2 Tm 0.18854 0.79475 0.27338 1.00000
  Th1 Th 0.66282 0.29906 0.19574 1.00000
  Th2 Th 0.33718 0.79906 0.80426 1.00000
  F1 F 0.46641 0.09079 0.98574 1.00000
  F2 F 0.53359 0.59079 0.01426 1.00000
  F3 F 0.92870 0.56042 0.26027 1.00000
  F4 F 0.07130 0.06042 0.73973 1.00000
  F5 F 0.92953 0.03343 0.25246 1.00000
  F6 F 0.07047 0.53343 0.74754 1.00000
  F7 F 0.44237 0.03489 0.28817 1.00000
  F8 F 0.55763 0.53489 0.71183 1.00000
  F9 F 0.76710 0.30057 0.47315 1.00000
  F10 F 0.23290 0.80057 0.52685 1.00000
  F11 F 0.84978 0.29364 0.98105 1.00000
  F12 F 0.15022 0.79364 0.01895 1.00000
  F13 F 0.40359 0.51621 0.28423 1.00000
  F14 F 0.59641 0.01621 0.71577 1.00000
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