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Zr8TlN4

Alexandria ALEX

Alex-ID: agm097705779 · 空间群: P1 (#1)

基础信息

化学式
Zr8TlN4
Alex-ID
agm097705779
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
224.54
ų
晶胞参数 a
3.2555
Å
晶胞参数 b
8.7828
Å
晶胞参数 c
8.7839
Å
α 角
63.50
°
β 角
92.24
°
γ 角
89.83
°

组成

元素组成(原子分数)
组成信息
化学式
Zr8TlN4
Zr
8.00 · 61.5%
Tl
1.00 · 7.7%
N
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1220
eV/atom
形成能
-1.1353
eV/atom
校正后总能量
-117.3203
eV
原始总能量
-117.3203
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
6.5812
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_869_spg8

分解产物

Zr6N5 Zr2N Zr3TlN

计算时间

2025-06-17 15:33:14

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: agm097705779).

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 agm097705779
data_agm097705779
_cell_length_a     3.25545
_cell_length_b     8.78284
_cell_length_c     8.78385
_cell_angle_alpha  63.50210
_cell_angle_beta   92.24031
_cell_angle_gamma  89.82650
_cell_volume       224.53533
_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
  Zr1 Zr 0.70502 0.28296 0.11135 1.00000
  Zr2 Zr 0.19145 0.60752 0.09572 1.00000
  Zr3 Zr 0.25594 0.57554 0.75561 1.00000
  Zr4 Zr 0.76741 0.23997 0.76333 1.00000
  Zr5 Zr 0.21764 0.91667 0.40421 1.00000
  Zr6 Zr 0.23080 0.26727 0.43788 1.00000
  Zr7 Zr 0.72513 0.58035 0.43583 1.00000
  Zr8 Zr 0.74723 0.91424 0.72545 1.00000
  Tl1 Tl 0.71205 0.92030 0.09867 1.00000
  N1 N 0.25502 0.07880 0.73321 1.00000
  N2 N 0.71081 0.43960 0.26227 1.00000
  N3 N 0.24525 0.42579 0.59966 1.00000
  N4 N 0.73623 0.75099 0.57683 1.00000
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