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Th2Ta2Te2N5

Alexandria ALEX

Alex-ID: agm016062425 · 空间群: C2/m (#12)

基础信息

化学式
Th2Ta2Te2N5
Alex-ID
agm016062425
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
256.01
ų
晶胞参数 a
3.9724
Å
晶胞参数 b
3.9727
Å
晶胞参数 c
16.2238
Å
α 角
90.58
°
β 角
90.26
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Th2Ta2Te2N5
Th
2.00 · 18.2%
Ta
2.00 · 18.2%
Te
2.00 · 18.2%
N
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0219
eV/atom
形成能
-1.4666
eV/atom
校正后总能量
-100.7282
eV
原始总能量
-100.7282
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.5831
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C2D5_7_spg139

分解产物

Ta5N6 Ta3N5 Th2TeN2 Te

计算时间

2024-12-11 04:42:29

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: agm016062425).

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 agm016062425
data_agm016062425
_cell_length_a     3.97236
_cell_length_b     3.97269
_cell_length_c     16.22376
_cell_angle_alpha  90.58087
_cell_angle_beta   90.25962
_cell_angle_gamma  89.99893
_cell_volume       256.01044
_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
  Th1 Th 0.50400 0.50937 0.23723 1.00000
  Th2 Th 0.49600 0.49063 0.76277 1.00000
  Ta1 Ta 0.99816 0.99561 0.88442 1.00000
  Ta2 Ta 0.00184 0.00439 0.11558 1.00000
  Te1 Te 0.99373 0.98568 0.64317 1.00000
  Te2 Te 0.00627 0.01432 0.35683 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.99754 0.49401 0.84274 1.00000
  N3 N 0.50247 0.00601 0.15728 1.00000
  N4 N 0.49753 0.99399 0.84272 1.00000
  N5 N 0.00246 0.50599 0.15726 1.00000
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