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Ta2V3SnN6

Alexandria ALEX

Alex-ID: agm026985296 · 空间群: C2/m (#12)

基础信息

化学式
Ta2V3SnN6
Alex-ID
agm026985296
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
126.16
ų
晶胞参数 a
6.8907
Å
晶胞参数 b
6.8907
Å
晶胞参数 c
6.1600
Å
α 角
77.42
°
β 角
77.42
°
γ 角
26.27
°

组成

元素组成(原子分数)
组成信息
化学式
Ta2V3SnN6
Ta
2.00 · 16.7%
V
3.00 · 25.0%
Sn
1.00 · 8.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.4751
eV/atom
形成能
-0.7452
eV/atom
校正后总能量
-111.7214
eV
原始总能量
-111.7214
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
6.1431
总磁矩
0.9224
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Ta5N6 Ta3N5 VN Sn

计算时间

2024-08-14 22:52:15.360214

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: agm026985296).

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 agm026985296
data_agm026985296
_cell_length_a     6.89066
_cell_length_b     6.89066
_cell_length_c     6.15995
_cell_angle_alpha  77.42089
_cell_angle_beta   77.42089
_cell_angle_gamma  26.26605
_cell_volume       126.15686
_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
  Ta1 Ta 0.82391 0.82391 0.84617 1.00000
  Ta2 Ta 0.17609 0.17609 0.15383 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.83172 0.83172 0.30142 1.00000
  V3 V 0.16828 0.16828 0.69858 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  N1 N 0.33104 0.33104 0.58684 1.00000
  N2 N 0.65831 0.65831 0.91535 1.00000
  N3 N 0.66896 0.66896 0.41316 1.00000
  N4 N 0.00179 0.00179 0.24427 1.00000
  N5 N 0.99821 0.99821 0.75573 1.00000
  N6 N 0.34169 0.34169 0.08465 1.00000
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