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TlRe(IF)3

Alexandria ALEX

Alex-ID: agm080656287 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式
TlRe(IF)3
Alex-ID
agm080656287
元素数
4
位点数
32
空间群
P2_13 (#198)
晶系
cubic
体积
1,080.68
ų
晶胞参数 a
10.2620
Å
晶胞参数 b
10.2620
Å
晶胞参数 c
10.2620
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TlRe(IF)3
Tl
4.00 · 12.5%
Re
4.00 · 12.5%
I
12.00 · 37.5%
F
12.00 · 37.5%

能量与稳定性

凸包上方能量
0.0938
eV/atom
形成能
-1.2275
eV/atom
校正后总能量
-134.1851
eV
原始总能量
-134.1851
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0214
eV
费米能级态密度
28.2488
总磁矩
8.0000
μB

其他信息

原型 ID

ABC3D3_148_spg198

分解产物

ReI3 TlReF6 TlI I

计算时间

2025-02-26 22:11:58

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: agm080656287).

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 agm080656287
data_agm080656287
_cell_length_a     10.26200
_cell_length_b     10.26200
_cell_length_c     10.26200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1080.67605
_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
  Tl1 Tl 0.50908 0.50908 0.50908 1.00000
  Tl2 Tl 0.99092 0.49092 0.00908 1.00000
  Tl3 Tl 0.49092 0.00908 0.99092 1.00000
  Tl4 Tl 0.00908 0.99092 0.49092 1.00000
  Re1 Re 0.71700 0.71700 0.71700 1.00000
  Re2 Re 0.78300 0.28300 0.21700 1.00000
  Re3 Re 0.28300 0.21700 0.78300 1.00000
  Re4 Re 0.21700 0.78300 0.28300 1.00000
  I1 I 0.79749 0.02520 0.20626 1.00000
  I2 I 0.70251 0.97480 0.70626 1.00000
  I3 I 0.20251 0.52520 0.29374 1.00000
  I4 I 0.29749 0.47480 0.79374 1.00000
  I5 I 0.20626 0.79749 0.02520 1.00000
  I6 I 0.70626 0.70251 0.97480 1.00000
  I7 I 0.29374 0.20251 0.52520 1.00000
  I8 I 0.79374 0.29749 0.47480 1.00000
  I9 I 0.02520 0.20626 0.79749 1.00000
  I10 I 0.97480 0.70626 0.70251 1.00000
  I11 I 0.52520 0.29374 0.20251 1.00000
  I12 I 0.47480 0.79374 0.29749 1.00000
  F1 F 0.52617 0.70737 0.70466 1.00000
  F2 F 0.97383 0.29263 0.20466 1.00000
  F3 F 0.47383 0.20737 0.79534 1.00000
  F4 F 0.02617 0.79263 0.29534 1.00000
  F5 F 0.70466 0.52617 0.70737 1.00000
  F6 F 0.20466 0.97383 0.29263 1.00000
  F7 F 0.79534 0.47383 0.20737 1.00000
  F8 F 0.29534 0.02617 0.79263 1.00000
  F9 F 0.70737 0.70466 0.52617 1.00000
  F10 F 0.29263 0.20466 0.97383 1.00000
  F11 F 0.20737 0.79534 0.47383 1.00000
  F12 F 0.79263 0.29534 0.02617 1.00000
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