导航

HEAS Data Platform · 材料科学计算数据库

AlV6Cr5

Alexandria ALEX

Alex-ID: agm006116510 · 空间群: Immm (#71)

基础信息

化学式
AlV6Cr5
Alex-ID
agm006116510
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
152.14
ų
晶胞参数 a
4.1393
Å
晶胞参数 b
5.8906
Å
晶胞参数 c
7.2035
Å
α 角
114.13
°
β 角
106.70
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AlV6Cr5
Cr
5.00 · 41.7%
Al
1.00 · 8.3%
V
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0145
eV/atom
形成能
-0.1028
eV/atom
校正后总能量
-107.8077
eV
原始总能量
-107.8077
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.5913
总磁矩
-0.0003
μB

其他信息

原型 ID

AB5C6_55_spg71

分解产物

VCr AlV

计算时间

2023-08-17 22:24:34.896605

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: agm006116510).

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 agm006116510
data_agm006116510
_cell_length_a     4.13933
_cell_length_b     5.89063
_cell_length_c     7.20346
_cell_angle_alpha  114.13405
_cell_angle_beta   106.69711
_cell_angle_gamma  90.00045
_cell_volume       152.14007
_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
  Cr1 Cr 0.66046 0.16046 0.32092 1.00000
  Cr2 Cr 0.33106 0.33106 0.66212 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.66894 0.66894 0.33788 1.00000
  Cr5 Cr 0.33954 0.83954 0.67908 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  V1 V 0.82943 0.57382 0.65887 1.00000
  V2 V 0.82944 0.08506 0.65887 1.00000
  V3 V 0.50001 0.73538 0.00000 1.00000
  V4 V 0.49999 0.26462 1.00000 1.00000
  V5 V 0.17056 0.91494 0.34113 1.00000
  V6 V 0.17057 0.42618 0.34113 1.00000
获取直接链接