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TmPuF7

Alexandria ALEX

Alex-ID: agm024126111 · 空间群: P2_1 (#4)

基础信息

化学式
TmPuF7
Alex-ID
agm024126111
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
299.68
ų
晶胞参数 a
6.1702
Å
晶胞参数 b
5.9218
Å
晶胞参数 c
8.4416
Å
α 角
90.00
°
β 角
103.69
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TmPuF7
Tm
2.00 · 11.1%
Pu
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-4.1269
eV/atom
校正后总能量
-131.7782
eV
原始总能量
-131.7782
eV

电子结构

间接带隙
0.5463
eV
直接带隙
0.5488
eV
费米能级态密度
-0.2446
总磁矩
8.0000
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

TmPuF7

计算时间

2025-01-22 12:00:59

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: agm024126111).

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 agm024126111
data_agm024126111
_cell_length_a     6.17016
_cell_length_b     5.92180
_cell_length_c     8.44160
_cell_angle_alpha  90.00000
_cell_angle_beta   103.69031
_cell_angle_gamma  90.00000
_cell_volume       299.67989
_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 0.14616 0.29742 0.68333 1.00000
  Tm2 Tm 0.85384 0.79742 0.31667 1.00000
  Pu1 Pu 0.31849 0.29616 0.22655 1.00000
  Pu2 Pu 0.68151 0.79616 0.77345 1.00000
  F1 F 0.99833 0.05249 0.49742 1.00000
  F2 F 0.00167 0.55249 0.50258 1.00000
  F3 F 0.41025 0.55683 0.75471 1.00000
  F4 F 0.58975 0.05683 0.24529 1.00000
  F5 F 0.42047 0.04800 0.75434 1.00000
  F6 F 0.57953 0.54800 0.24566 1.00000
  F7 F 0.93474 0.05542 0.79298 1.00000
  F8 F 0.06526 0.55542 0.20702 1.00000
  F9 F 0.27315 0.29865 0.96802 1.00000
  F10 F 0.72685 0.79865 0.03198 1.00000
  F11 F 0.36619 0.30023 0.48588 1.00000
  F12 F 0.63381 0.80023 0.51412 1.00000
  F13 F 0.91651 0.51863 0.79067 1.00000
  F14 F 0.08349 0.01863 0.20933 1.00000
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