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Zr3Au3C

Alexandria ALEX

Alex-ID: agm005923391 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式
Zr3Au3C
Alex-ID
agm005923391
元素数
3
位点数
28
空间群
Fd-3m (#227)
晶系
cubic
体积
500.27
ų
晶胞参数 a
8.9106
Å
晶胞参数 b
8.9106
Å
晶胞参数 c
8.9106
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Zr3Au3C
Zr
12.00 · 42.9%
Au
12.00 · 42.9%
C
4.00 · 14.3%

能量与稳定性

凸包上方能量
0.0725
eV/atom
形成能
-0.5834
eV/atom
校正后总能量
-195.1372
eV
原始总能量
-195.1372
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0311
eV
费米能级态密度
19.1818
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C3_45_spg227

分解产物

Zr2AuC ZrAu2

计算时间

2023-08-04 19:06:39.232305

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: agm005923391).

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 agm005923391
data_agm005923391
_cell_length_a     8.91058
_cell_length_b     8.91057
_cell_length_c     8.91057
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00001
_cell_volume       500.26730
_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 0.06174 0.43826 0.06174 1.00000
  Zr2 Zr 0.18826 0.18826 0.81174 1.00000
  Zr3 Zr 0.81174 0.81174 0.18826 1.00000
  Zr4 Zr 0.81174 0.18826 0.81174 1.00000
  Zr5 Zr 0.81174 0.18826 0.18826 1.00000
  Zr6 Zr 0.18826 0.81174 0.81174 1.00000
  Zr7 Zr 0.43826 0.06174 0.06174 1.00000
  Zr8 Zr 0.06174 0.06174 0.43826 1.00000
  Zr9 Zr 0.43826 0.43826 0.06174 1.00000
  Zr10 Zr 0.06174 0.43826 0.43826 1.00000
  Zr11 Zr 0.18826 0.81174 0.18826 1.00000
  Zr12 Zr 0.43826 0.06174 0.43826 1.00000
  Au1 Au 0.84142 0.84142 0.84142 1.00000
  Au2 Au 0.40858 0.40858 0.77425 1.00000
  Au3 Au 0.40858 0.77425 0.40858 1.00000
  Au4 Au 0.77425 0.40858 0.40858 1.00000
  Au5 Au 0.84142 0.47575 0.84142 1.00000
  Au6 Au 0.47575 0.84142 0.84142 1.00000
  Au7 Au 0.84142 0.84142 0.47575 1.00000
  Au8 Au 0.40858 0.40858 0.40858 1.00000
  Au9 Au 0.62500 0.62500 0.62500 1.00000
  Au10 Au 0.62500 0.62500 0.12500 1.00000
  Au11 Au 0.62500 0.12500 0.62500 1.00000
  Au12 Au 0.12500 0.62500 0.62500 1.00000
  C1 C 0.12500 0.12500 0.12500 1.00000
  C2 C 0.12500 0.12500 0.62500 1.00000
  C3 C 0.12500 0.62500 0.12500 1.00000
  C4 C 0.62500 0.12500 0.12500 1.00000
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