导航

HEAS Data Platform · 材料科学计算数据库

TmAg3F6

Alexandria ALEX

Alex-ID: agm005992964 · 空间群: R-3c (#167)

基础信息

化学式
TmAg3F6
Alex-ID
agm005992964
元素数
3
位点数
20
空间群
R-3c (#167)
晶系
trigonal
体积
382.47
ų
晶胞参数 a
7.2603
Å
晶胞参数 b
7.2603
Å
晶胞参数 c
7.2603
Å
α 角
91.16
°
β 角
91.16
°
γ 角
91.16
°

组成

元素组成(原子分数)
组成信息
化学式
TmAg3F6
Tm
2.00 · 10.0%
Ag
6.00 · 30.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0358
eV/atom
形成能
-2.4881
eV/atom
校正后总能量
-92.8583
eV
原始总能量
-92.8583
eV

电子结构

间接带隙
1.9113
eV
直接带隙
1.9329
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C6_65_spg9

分解产物

AgF TmF3

计算时间

2023-09-15 01:00:09

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: agm005992964).

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 agm005992964
data_agm005992964
_cell_length_a     7.26031
_cell_length_b     7.26031
_cell_length_c     7.26031
_cell_angle_alpha  91.15943
_cell_angle_beta   91.15943
_cell_angle_gamma  91.15942
_cell_volume       382.46773
_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 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.46167 0.03833 0.75000 1.00000
  Ag2 Ag 0.03833 0.75000 0.46167 1.00000
  Ag3 Ag 0.75000 0.46167 0.03833 1.00000
  Ag4 Ag 0.96167 0.25000 0.53833 1.00000
  Ag5 Ag 0.25000 0.53833 0.96167 1.00000
  Ag6 Ag 0.53833 0.96167 0.25000 1.00000
  F1 F 0.98580 0.70468 0.01978 1.00000
  F2 F 0.70468 0.01978 0.98580 1.00000
  F3 F 0.01978 0.98580 0.70468 1.00000
  F4 F 0.48580 0.51978 0.20468 1.00000
  F5 F 0.51978 0.20468 0.48580 1.00000
  F6 F 0.20468 0.48580 0.51978 1.00000
  F7 F 0.01420 0.29532 0.98022 1.00000
  F8 F 0.29532 0.98022 0.01420 1.00000
  F9 F 0.98022 0.01420 0.29532 1.00000
  F10 F 0.51420 0.48022 0.79532 1.00000
  F11 F 0.48022 0.79532 0.51420 1.00000
  F12 F 0.79532 0.51420 0.48022 1.00000
获取直接链接