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Tl4I4N3

Alexandria ALEX

Alex-ID: agm005706271 · 空间群: Amm2 (#38)

基础信息

化学式
Tl4I4N3
Alex-ID
agm005706271
元素数
3
位点数
11
空间群
Amm2 (#38)
晶系
orthorhombic
体积
385.27
ų
晶胞参数 a
7.2146
Å
晶胞参数 b
5.5701
Å
晶胞参数 c
12.5820
Å
α 角
90.00
°
β 角
90.00
°
γ 角
130.36
°

组成

元素组成(原子分数)
组成信息
化学式
Tl4I4N3
Tl
4.00 · 36.4%
I
4.00 · 36.4%
N
3.00 · 27.3%

能量与稳定性

凸包上方能量
1.0784
eV/atom
形成能
0.5107
eV/atom
校正后总能量
-33.9056
eV
原始总能量
-33.9056
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0202
eV
费米能级态密度
5.1559
总磁矩
0.7488
μB

其他信息

原型 ID

A3B4C4_227_spg38

分解产物

TlIN TlI

计算时间

2023-06-30 00:25:34.635160

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: agm005706271).

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 agm005706271
data_agm005706271
_cell_length_a     7.21458
_cell_length_b     5.57013
_cell_length_c     12.58197
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.36195
_cell_volume       385.26699
_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 0.46420 0.92839 0.50000 1.00000
  Tl2 Tl 0.46770 0.93539 0.00000 1.00000
  Tl3 Tl 0.19895 0.39789 0.76244 1.00000
  Tl4 Tl 0.19895 0.39789 0.23756 1.00000
  I1 I 0.66833 0.33665 0.74237 1.00000
  I2 I 0.66833 0.33665 0.25763 1.00000
  I3 I 0.08541 0.17082 0.50000 1.00000
  I4 I 0.95127 0.90254 0.00000 1.00000
  N1 N 0.45292 0.90585 0.33369 1.00000
  N2 N 0.45292 0.90585 0.66631 1.00000
  N3 N 0.18953 0.37906 0.00000 1.00000
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