导航

HEAS Data Platform · 材料科学计算数据库

CeTaVN3

Alexandria ALEX

Alex-ID: agm050366019 · 空间群: P2_1/m (#11)

基础信息

化学式
CeTaVN3
Alex-ID
agm050366019
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
138.58
ų
晶胞参数 a
5.5259
Å
晶胞参数 b
3.1245
Å
晶胞参数 c
8.2409
Å
α 角
90.00
°
β 角
103.10
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeTaVN3
Ce
2.00 · 16.7%
Ta
2.00 · 16.7%
V
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0152
eV/atom
形成能
-1.5116
eV/atom
校正后总能量
-119.6645
eV
原始总能量
-119.6645
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0255
eV
费米能级态密度
6.6155
总磁矩
0.0001
μB

其他信息

原型 ID

ABCD3_1_spg11

分解产物

CeTaN2 VN

计算时间

2024-12-11 03:28:45

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: agm050366019).

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 agm050366019
data_agm050366019
_cell_length_a     5.52588
_cell_length_b     3.12446
_cell_length_c     8.24091
_cell_angle_alpha  90.00000
_cell_angle_beta   103.10016
_cell_angle_gamma  90.00000
_cell_volume       138.57983
_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
  Ce1 Ce 0.35623 0.75000 0.30880 1.00000
  Ce2 Ce 0.64377 0.25000 0.69120 1.00000
  Ta1 Ta 0.23326 0.25000 0.94716 1.00000
  Ta2 Ta 0.76674 0.75000 0.05284 1.00000
  V1 V 0.88323 0.25000 0.36833 1.00000
  V2 V 0.11677 0.75000 0.63167 1.00000
  N1 N 0.23504 0.25000 0.51328 1.00000
  N2 N 0.96408 0.75000 0.84734 1.00000
  N3 N 0.43374 0.75000 0.84477 1.00000
  N4 N 0.76496 0.75000 0.48672 1.00000
  N5 N 0.56626 0.25000 0.15523 1.00000
  N6 N 0.03592 0.25000 0.15266 1.00000
获取直接链接