导航

HEAS Data Platform · 材料科学计算数据库

ErHf3(VN3)2

Alexandria ALEX

Alex-ID: agm045308468 · 空间群: C2/m (#12)

基础信息

化学式
ErHf3(VN3)2
Alex-ID
agm045308468
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
136.34
ų
晶胞参数 a
5.5332
Å
晶胞参数 b
5.5332
Å
晶胞参数 c
5.4584
Å
α 角
80.20
°
β 角
80.20
°
γ 角
119.85
°

组成

元素组成(原子分数)
组成信息
化学式
ErHf3(VN3)2
Er
1.00 · 8.3%
Hf
3.00 · 25.0%
V
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1374
eV/atom
形成能
-1.6406
eV/atom
校正后总能量
-120.0626
eV
原始总能量
-120.0626
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
6.4393
总磁矩
3.6738
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

HfN ErHfN2 VN

计算时间

2024-10-15 03:57:43.534525

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: agm045308468).

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 agm045308468
data_agm045308468
_cell_length_a     5.53325
_cell_length_b     5.53325
_cell_length_c     5.45845
_cell_angle_alpha  80.20319
_cell_angle_beta   80.20319
_cell_angle_gamma  119.84792
_cell_volume       136.34107
_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
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.83153 0.16847 0.00000 1.00000
  Hf2 Hf 0.16847 0.83153 0.00000 1.00000
  Hf3 Hf 0.50000 0.50000 0.00000 1.00000
  V1 V 0.66516 0.33484 0.50000 1.00000
  V2 V 0.33484 0.66516 0.50000 1.00000
  N1 N 0.57076 0.91513 0.75611 1.00000
  N2 N 0.74003 0.74003 0.24612 1.00000
  N3 N 0.42924 0.08487 0.24389 1.00000
  N4 N 0.91513 0.57076 0.75611 1.00000
  N5 N 0.25997 0.25997 0.75388 1.00000
  N6 N 0.08487 0.42924 0.24389 1.00000
获取直接链接