TlBiN2

Alexandria ALEX

Alex-ID: agm005696777 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

TlBiN2

Alex-ID

agm005696777

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

284.84

Å³

晶胞参数 a

7.2743

晶胞参数 b

3.4191

晶胞参数 c

13.0055

α 角

82.53

β 角

86.59

γ 角

62.64

组成

元素组成（原子分数）

组成信息

化学式

TlBiN2

2.00 · 25.0%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.1259

eV/atom

校正后总能量

-45.3115

原始总能量

-45.3115

电子结构

间接带隙

0.0000

直接带隙

0.0613

费米能级态密度

1.9641

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2_9416_spg63

分解产物

TlBiN2

计算时间

2023-07-14 17:06:52.750557

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: agm005696777).

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 agm005696777
data_agm005696777
_cell_length_a     7.27434
_cell_length_b     3.41912
_cell_length_c     13.00548
_cell_angle_alpha  82.53034
_cell_angle_beta   86.58915
_cell_angle_gamma  62.63803
_cell_volume       284.84286
_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 0.25012 0.65282 0.69585 1.00000
  Tl2 Tl 0.74988 0.34718 0.30415 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  N1 N 0.83648 0.95401 0.91298 1.00000
  N2 N 0.16352 0.04599 0.08702 1.00000
  N3 N 0.66410 0.13046 0.91305 1.00000
  N4 N 0.33590 0.86954 0.08695 1.00000

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