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Pm2TmF9

Alexandria ALEX

Alex-ID: agm101931908 · 空间群: Cm (#8)

基础信息

化学式
Pm2TmF9
Alex-ID
agm101931908
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
186.26
ų
晶胞参数 a
4.3262
Å
晶胞参数 b
7.2488
Å
晶胞参数 c
6.9744
Å
α 角
58.53
°
β 角
91.52
°
γ 角
93.18
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2TmF9
Pm
2.00 · 16.7%
Tm
1.00 · 8.3%
F
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0437
eV/atom
形成能
-4.4413
eV/atom
校正后总能量
-80.0527
eV
原始总能量
-80.0527
eV

电子结构

间接带隙
7.1700
eV
直接带隙
7.2509
eV
费米能级态密度
0.0000
总磁矩
0.1159
μB

其他信息

原型 ID

AB2C9_487_spg147

分解产物

TmF3 PmF3

计算时间

2025-05-19 15:00:59

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: agm101931908).

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 agm101931908
data_agm101931908
_cell_length_a     4.32625
_cell_length_b     7.24877
_cell_length_c     6.97438
_cell_angle_alpha  58.53178
_cell_angle_beta   91.51843
_cell_angle_gamma  93.18460
_cell_volume       186.26079
_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
  Pm1 Pm 0.98143 0.67604 0.58816 1.00000
  Pm2 Pm 0.97922 0.34526 0.24732 1.00000
  Tm1 Tm 0.89145 0.04039 0.91661 1.00000
  F1 F 0.47584 0.69813 0.48601 1.00000
  F2 F 0.00172 0.34816 0.58626 1.00000
  F3 F 0.23390 0.58781 0.91721 1.00000
  F4 F 0.77966 0.34739 0.91743 1.00000
  F5 F 0.47303 0.26483 0.34888 1.00000
  F6 F 0.00289 0.01632 0.24630 1.00000
  F7 F 0.89134 0.69445 0.17336 1.00000
  F8 F 0.89485 0.95481 0.65698 1.00000
  F9 F 0.39467 0.02644 0.91547 1.00000
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