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V2B2Ir

Alexandria ALEX

Alex-ID: agm005265908 · 空间群: Pnnm (#58)

基础信息

化学式
V2B2Ir
Alex-ID
agm005265908
元素数
3
位点数
20
空间群
Pnnm (#58)
晶系
orthorhombic
体积
205.45
ų
晶胞参数 a
3.0528
Å
晶胞参数 b
7.2285
Å
晶胞参数 c
9.3105
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
V2B2Ir
V
8.00 · 40.0%
B
8.00 · 40.0%
Ir
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0480
eV/atom
形成能
-0.6925
eV/atom
校正后总能量
-175.6619
eV
原始总能量
-175.6618
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0213
eV
费米能级态密度
13.6436
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_169_spg58

分解产物

V3B4 VB VIr3

计算时间

2023-05-08 00:02:58.797257

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: agm005265908).

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 agm005265908
data_agm005265908
_cell_length_a     3.05277
_cell_length_b     7.22851
_cell_length_c     9.31047
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.45364
_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
  V1 V 0.50000 0.81221 0.13236 1.00000
  V2 V 0.50000 0.18779 0.86764 1.00000
  V3 V 0.00000 0.68779 0.63236 1.00000
  V4 V 0.00000 0.31221 0.36764 1.00000
  V5 V 0.50000 0.57418 0.86016 1.00000
  V6 V 0.50000 0.42582 0.13984 1.00000
  V7 V 0.00000 0.92582 0.36016 1.00000
  V8 V 0.00000 0.07418 0.63984 1.00000
  B1 B 0.50000 0.11294 0.46045 1.00000
  B2 B 0.50000 0.88706 0.53955 1.00000
  B3 B 0.00000 0.38706 0.96045 1.00000
  B4 B 0.00000 0.61294 0.03955 1.00000
  B5 B 0.50000 0.12413 0.26986 1.00000
  B6 B 0.50000 0.87587 0.73014 1.00000
  B7 B 0.00000 0.37587 0.76986 1.00000
  B8 B 0.00000 0.62413 0.23014 1.00000
  Ir1 Ir 0.50000 0.62645 0.39536 1.00000
  Ir2 Ir 0.50000 0.37355 0.60464 1.00000
  Ir3 Ir 0.00000 0.87355 0.89536 1.00000
  Ir4 Ir 0.00000 0.12645 0.10464 1.00000
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