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ZrSc4As5

Alexandria ALEX

Alex-ID: agm006102403 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
ZrSc4As5
Alex-ID
agm006102403
元素数
3
位点数
10
空间群
Immm (#71)
晶系
orthorhombic
体积
205.50
ų
晶胞参数 a
3.8678
Å
晶胞参数 b
5.4750
Å
晶胞参数 c
10.2670
Å
α 角
105.46
°
β 角
100.86
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ZrSc4As5
Zr
1.00 · 10.0%
Sc
4.00 · 40.0%
As
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0053
eV/atom
形成能
-1.3367
eV/atom
校正后总能量
-70.4894
eV
原始总能量
-70.4894
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
2.8323
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_34_spg71

分解产物

ZrSc3As4 ZrSc5As6

计算时间

2023-10-18 00:06:35

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: agm006102403).

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 agm006102403
data_agm006102403
_cell_length_a     3.86776
_cell_length_b     5.47503
_cell_length_c     10.26699
_cell_angle_alpha  105.46398
_cell_angle_beta   100.85703
_cell_angle_gamma  90.00000
_cell_volume       205.50335
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.39953 0.39953 0.79905 1.00000
  Sc2 Sc 0.79990 0.79990 0.59981 1.00000
  Sc3 Sc 0.20010 0.20010 0.40019 1.00000
  Sc4 Sc 0.60047 0.60047 0.20095 1.00000
  As1 As 0.60078 0.10078 0.20156 1.00000
  As2 As 0.80024 0.30024 0.60048 1.00000
  As3 As 0.19976 0.69976 0.39952 1.00000
  As4 As 0.00000 0.50000 0.00000 1.00000
  As5 As 0.39922 0.89922 0.79844 1.00000
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