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SrTl3Cr2F9

Alexandria ALEX

Alex-ID: agm004677331 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式
SrTl3Cr2F9
Alex-ID
agm004677331
元素数
4
位点数
15
空间群
P-3m1 (#164)
晶系
trigonal
体积
261.67
ų
晶胞参数 a
6.2047
Å
晶胞参数 b
6.2047
Å
晶胞参数 c
7.8485
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
SrTl3Cr2F9
Sr
1.00 · 6.7%
Tl
3.00 · 20.0%
Cr
2.00 · 13.3%
F
9.00 · 60.0%

能量与稳定性

凸包上方能量
0.1093
eV/atom
形成能
-2.7007
eV/atom
校正后总能量
-81.3305
eV
原始总能量
-77.3045
eV

电子结构

间接带隙
0.0274
eV
直接带隙
0.0377
eV
费米能级态密度
4.1152
总磁矩
8.0001
μB

其他信息

原型 ID

AB2C3D9_95_spg164

分解产物

TlCrF3 Tl3CrF6 SrCrF4 Tl

计算时间

2022-07-01 03:14:53.882257

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: agm004677331).

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 agm004677331
data_agm004677331
_cell_length_a     6.20466
_cell_length_b     6.20466
_cell_length_c     7.84851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       261.66996
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.33333 0.66667 0.70269 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.66667 0.33333 0.29731 1.00000
  Cr1 Cr 0.33333 0.66667 0.15412 1.00000
  Cr2 Cr 0.66667 0.33333 0.84588 1.00000
  F1 F 0.82649 0.17351 0.69283 1.00000
  F2 F 0.82649 0.65299 0.69283 1.00000
  F3 F 0.34701 0.17351 0.69283 1.00000
  F4 F 0.65299 0.82649 0.30717 1.00000
  F5 F 0.17351 0.34701 0.30717 1.00000
  F6 F 0.17351 0.82649 0.30717 1.00000
  F7 F 0.50000 0.00000 0.00000 1.00000
  F8 F 0.00000 0.50000 0.00000 1.00000
  F9 F 0.50000 0.50000 0.00000 1.00000
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