TlRe(BrF)3

Alexandria ALEX

Alex-ID: agm080598385 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

TlRe(BrF)3

Alex-ID

agm080598385

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

957.56

Å³

晶胞参数 a

9.8563

晶胞参数 b

9.9215

晶胞参数 c

9.7921

α 角

90.00

β 角

89.86

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

TlRe(BrF)3

4.00 · 12.5%

12.00 · 37.5%

能量与稳定性

凸包上方能量

0.0265

eV/atom

形成能

-1.4170

eV/atom

校正后总能量

-141.7242

原始总能量

-141.7242

电子结构

间接带隙

0.0105

直接带隙

0.0119

费米能级态密度

31.3210

总磁矩

8.0000

μB

其他信息

原型 ID

ABC3D3_148_spg198

分解产物

TlReF6 TlReBr6

计算时间

2025-03-22 20:41:00.521286

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: agm080598385).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm080598385
data_agm080598385
_cell_length_a     9.85630
_cell_length_b     9.92152
_cell_length_c     9.79211
_cell_angle_alpha  90.00000
_cell_angle_beta   89.85549
_cell_angle_gamma  90.00000
_cell_volume       957.56160
_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 0.49640 0.99452 0.25599 1.00000
  Tl2 Tl 0.50360 0.49452 0.74401 1.00000
  Tl3 Tl 0.98943 0.50611 0.24620 1.00000
  Tl4 Tl 0.01057 0.00611 0.75380 1.00000
  Re1 Re 0.25204 0.75174 0.49628 1.00000
  Re2 Re 0.74796 0.25174 0.50372 1.00000
  Re3 Re 0.75229 0.74837 0.00011 1.00000
  Re4 Re 0.24771 0.24837 0.99989 1.00000
  Br1 Br 0.97758 0.66823 0.93053 1.00000
  Br2 Br 0.02242 0.16823 0.06947 1.00000
  Br3 Br 0.47883 0.82644 0.56680 1.00000
  Br4 Br 0.52117 0.32644 0.43320 1.00000
  Br5 Br 0.81855 0.47784 0.57729 1.00000
  Br6 Br 0.67821 0.52572 0.08069 1.00000
  Br7 Br 0.18145 0.97784 0.42271 1.00000
  Br8 Br 0.32179 0.02572 0.91931 1.00000
  Br9 Br 0.17122 0.32081 0.77296 1.00000
  Br10 Br 0.67286 0.18445 0.73281 1.00000
  Br11 Br 0.32714 0.68445 0.26719 1.00000
  Br12 Br 0.82878 0.82081 0.22704 1.00000
  F1 F 0.92819 0.18080 0.54414 1.00000
  F2 F 0.07181 0.68080 0.45586 1.00000
  F3 F 0.42642 0.32346 0.95963 1.00000
  F4 F 0.57358 0.82346 0.04037 1.00000
  F5 F 0.20411 0.42520 0.07555 1.00000
  F6 F 0.29288 0.57242 0.56717 1.00000
  F7 F 0.79589 0.92520 0.92445 1.00000
  F8 F 0.70712 0.07242 0.43283 1.00000
  F9 F 0.67943 0.70589 0.82012 1.00000
  F10 F 0.18059 0.79084 0.67812 1.00000
  F11 F 0.81941 0.29084 0.32188 1.00000
  F12 F 0.32057 0.20589 0.17988 1.00000

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