ThV2N3

Alexandria ALEX

Alex-ID: agm033689527 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

ThV2N3

Alex-ID

agm033689527

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

287.64

Å³

晶胞参数 a

11.3326

晶胞参数 b

10.9411

晶胞参数 c

5.3683

α 角

80.15

β 角

72.03

γ 角

27.82

组成

元素组成（原子分数）

组成信息

化学式

ThV2N3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.3164

eV/atom

形成能

-1.1789

eV/atom

校正后总能量

-226.3617

原始总能量

-226.3617

电子结构

间接带隙

0.0000

直接带隙

0.0942

费米能级态密度

12.4055

总磁矩

0.2014

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Th2VN3 VN

计算时间

2024-10-14 21:12:15.059016

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: agm033689527).

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 agm033689527
data_agm033689527
_cell_length_a     11.33257
_cell_length_b     10.94112
_cell_length_c     5.36830
_cell_angle_alpha  80.14796
_cell_angle_beta   72.03046
_cell_angle_gamma  27.82158
_cell_volume       287.63969
_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 0.91464 0.91464 0.08536 1.00000
  Th2 Th 0.33536 0.33536 0.16464 1.00000
  Th3 Th 0.16464 0.16464 0.33536 1.00000
  Th4 Th 0.08536 0.08536 0.91464 1.00000
  V1 V 0.99962 0.99962 0.50038 1.00000
  V2 V 0.44168 0.44168 0.55832 1.00000
  V3 V 0.80832 0.80832 0.69168 1.00000
  V4 V 0.25038 0.25038 0.74962 1.00000
  V5 V 0.74962 0.74962 0.25038 1.00000
  V6 V 0.69168 0.69168 0.80832 1.00000
  V7 V 0.55832 0.55832 0.44168 1.00000
  V8 V 0.50038 0.50038 0.99962 1.00000
  N1 N 0.19128 0.66324 0.35604 1.00000
  N2 N 0.66324 0.19128 0.78945 1.00000
  N3 N 0.05872 0.58676 0.89396 1.00000
  N4 N 0.58676 0.05872 0.46055 1.00000
  N5 N 0.98941 0.51059 0.51059 1.00000
  N6 N 0.51059 0.98941 0.98941 1.00000
  N7 N 0.46055 0.89396 0.58676 1.00000
  N8 N 0.89396 0.46055 0.05872 1.00000
  N9 N 0.78945 0.35604 0.66324 1.00000
  N10 N 0.35604 0.78945 0.19128 1.00000
  N11 N 0.26059 0.73941 0.73941 1.00000
  N12 N 0.73941 0.26059 0.26059 1.00000

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