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Cs2TiTcN4

Alexandria ALEX

Alex-ID: agm021704792 · 空间群: Pmmn (#59)

基础信息

化学式
Cs2TiTcN4
Alex-ID
agm021704792
元素数
4
位点数
16
空间群
Pmmn (#59)
晶系
orthorhombic
体积
323.66
ų
晶胞参数 a
6.2612
Å
晶胞参数 b
6.8548
Å
晶胞参数 c
7.5411
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2TiTcN4
Cs
4.00 · 25.0%
Ti
2.00 · 12.5%
Tc
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1621
eV/atom
形成能
-0.5948
eV/atom
校正后总能量
-113.0845
eV
原始总能量
-113.0845
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
6.2962
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_5_spg31

分解产物

CsTcN2 CsN2 Cs5(TcN3)2 TiN

计算时间

2024-06-27 09:41:53.915709

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: agm021704792).

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 agm021704792
data_agm021704792
_cell_length_a     6.26122
_cell_length_b     6.85479
_cell_length_c     7.54105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.65681
_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
  Cs1 Cs 0.50000 0.24977 0.19267 1.00000
  Cs2 Cs 0.50000 0.75023 0.19267 1.00000
  Cs3 Cs 0.00000 0.74977 0.80733 1.00000
  Cs4 Cs 0.00000 0.25023 0.80733 1.00000
  Ti1 Ti 0.00000 0.00000 0.36022 1.00000
  Ti2 Ti 0.50000 0.50000 0.63978 1.00000
  Tc1 Tc 0.50000 0.00000 0.63733 1.00000
  Tc2 Tc 0.00000 0.50000 0.36267 1.00000
  N1 N 0.75616 0.50000 0.50056 1.00000
  N2 N 0.25616 0.00000 0.49944 1.00000
  N3 N 0.74384 0.00000 0.49944 1.00000
  N4 N 0.24384 0.50000 0.50056 1.00000
  N5 N 0.50000 0.76143 0.75844 1.00000
  N6 N 0.00000 0.26143 0.24156 1.00000
  N7 N 0.00000 0.73857 0.24156 1.00000
  N8 N 0.50000 0.23857 0.75844 1.00000
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