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Zr4ScAs5

Alexandria ALEX

Alex-ID: agm006102400 · 空间群: Immm (#71)

基础信息

化学式
Zr4ScAs5
Alex-ID
agm006102400
元素数
3
位点数
10
空间群
Immm (#71)
晶系
orthorhombic
体积
205.30
ų
晶胞参数 a
3.8686
Å
晶胞参数 b
5.4742
Å
晶胞参数 c
10.2573
Å
α 角
105.48
°
β 角
100.87
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Zr4ScAs5
Zr
4.00 · 40.0%
Sc
1.00 · 10.0%
As
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0405
eV/atom
形成能
-1.1542
eV/atom
校正后总能量
-75.3139
eV
原始总能量
-75.3139
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0345
eV
费米能级态密度
4.4564
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_34_spg71

分解产物

ZrSc3As4 ZrAs

计算时间

2023-10-18 01:25:03

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: agm006102400).

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 agm006102400
data_agm006102400
_cell_length_a     3.86863
_cell_length_b     5.47418
_cell_length_c     10.25729
_cell_angle_alpha  105.47652
_cell_angle_beta   100.86989
_cell_angle_gamma  90.00001
_cell_volume       205.30105
_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
  Zr1 Zr 0.39878 0.39878 0.79756 1.00000
  Zr2 Zr 0.79950 0.79950 0.59899 1.00000
  Zr3 Zr 0.20050 0.20050 0.40101 1.00000
  Zr4 Zr 0.60122 0.60122 0.20244 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  As1 As 0.59877 0.09877 0.19753 1.00000
  As2 As 0.79970 0.29970 0.59940 1.00000
  As3 As 0.20030 0.70030 0.40060 1.00000
  As4 As 0.00000 0.50000 0.00000 1.00000
  As5 As 0.40123 0.90123 0.80247 1.00000
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