ZrScAu4

Alexandria ALEX

Alex-ID: agm014592964 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

ZrScAu4

Alex-ID

agm014592964

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

227.67

Å³

晶胞参数 a

5.0816

晶胞参数 b

7.2016

晶胞参数 c

7.1895

α 角

67.84

β 角

79.70

γ 角

69.33

组成

元素组成（原子分数）

组成信息

化学式

ZrScAu4

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0023

eV/atom

形成能

-0.7101

eV/atom

校正后总能量

-64.4989

原始总能量

-64.4989

电子结构

间接带隙

0.0000

直接带隙

0.0154

费米能级态密度

3.2989

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_258_spg2

分解产物

ZrScAu4

计算时间

2024-12-09 15:36:34

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: agm014592964).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm014592964
data_agm014592964
_cell_length_a     5.08159
_cell_length_b     7.20155
_cell_length_c     7.18952
_cell_angle_alpha  67.84353
_cell_angle_beta   79.69559
_cell_angle_gamma  69.32844
_cell_volume       227.66888
_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 0.37369 0.37426 0.75196 1.00000
  Zr2 Zr 0.62631 0.62574 0.24804 1.00000
  Sc1 Sc 0.87636 0.87591 0.74807 1.00000
  Sc2 Sc 0.12364 0.12409 0.25193 1.00000
  Au1 Au 0.95370 0.29183 0.58486 1.00000
  Au2 Au 0.29524 0.95948 0.91460 1.00000
  Au3 Au 0.54074 0.20838 0.41959 1.00000
  Au4 Au 0.20717 0.54297 0.08012 1.00000
  Au5 Au 0.04630 0.70817 0.41514 1.00000
  Au6 Au 0.45926 0.79162 0.58041 1.00000
  Au7 Au 0.70476 0.04052 0.08540 1.00000
  Au8 Au 0.79283 0.45703 0.91988 1.00000

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