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TmPb2F8

Alexandria ALEX

Alex-ID: agm003527872 · 空间群: C2/m (#12)

基础信息

化学式
TmPb2F8
Alex-ID
agm003527872
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
154.57
ų
晶胞参数 a
3.8893
Å
晶胞参数 b
5.4644
Å
晶胞参数 c
7.8321
Å
α 角
106.01
°
β 角
104.38
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TmPb2F8
Tm
1.00 · 9.1%
Pb
2.00 · 18.2%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1148
eV/atom
形成能
-3.1728
eV/atom
校正后总能量
-58.1530
eV
原始总能量
-58.1530
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.3793
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_277_spg12

分解产物

PbF3 Tm3Pb4F17 TmF3

计算时间

2022-03-15 06:57:18.359627

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: agm003527872).

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 agm003527872
data_agm003527872
_cell_length_a     3.88928
_cell_length_b     5.46445
_cell_length_c     7.83213
_cell_angle_alpha  106.00971
_cell_angle_beta   104.37635
_cell_angle_gamma  90.00000
_cell_volume       154.56855
_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 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.83291 0.33417 0.66581 1.00000
  Pb2 Pb 0.16709 0.66583 0.33419 1.00000
  F1 F 0.40675 0.60034 0.81349 1.00000
  F2 F 0.63990 0.93452 0.27981 1.00000
  F3 F 0.77252 0.70019 0.54504 1.00000
  F4 F 0.98001 0.20050 0.96002 1.00000
  F5 F 0.22748 0.29981 0.45496 1.00000
  F6 F 0.36010 0.06548 0.72019 1.00000
  F7 F 0.59325 0.39966 0.18651 1.00000
  F8 F 0.01999 0.79950 0.03998 1.00000
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