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MnCu15Au4

Alexandria ALEX

Alex-ID: agm006031455 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
MnCu15Au4
Alex-ID
agm006031455
元素数
3
位点数
20
空间群
P4/mmm (#123)
晶系
tetragonal
体积
266.81
ų
晶胞参数 a
3.7798
Å
晶胞参数 b
3.7798
Å
晶胞参数 c
18.6750
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
MnCu15Au4
Mn
1.00 · 5.0%
Cu
15.00 · 75.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0578
eV/atom
形成能
0.0364
eV/atom
校正后总能量
-83.9498
eV
原始总能量
-83.9498
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
5.8776
总磁矩
3.2488
μB

其他信息

原型 ID

AB4C15_2_spg123

分解产物

Cu2Au5 Cu MnAu2

计算时间

2023-08-15 10:47:36.072550

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: agm006031455).

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 agm006031455
data_agm006031455
_cell_length_a     3.77980
_cell_length_b     3.77980
_cell_length_c     18.67505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.80773
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.19553 1.00000
  Cu3 Cu 0.50000 0.50000 0.39818 1.00000
  Cu4 Cu 0.50000 0.50000 0.60182 1.00000
  Cu5 Cu 0.50000 0.50000 0.80447 1.00000
  Cu6 Cu 0.50000 0.00000 0.09422 1.00000
  Cu7 Cu 0.50000 0.00000 0.29749 1.00000
  Cu8 Cu 0.50000 0.00000 0.50000 1.00000
  Cu9 Cu 0.50000 0.00000 0.70251 1.00000
  Cu10 Cu 0.50000 0.00000 0.90578 1.00000
  Cu11 Cu 0.00000 0.50000 0.09422 1.00000
  Cu12 Cu 0.00000 0.50000 0.29749 1.00000
  Cu13 Cu 0.00000 0.50000 0.50000 1.00000
  Cu14 Cu 0.00000 0.50000 0.70251 1.00000
  Cu15 Cu 0.00000 0.50000 0.90578 1.00000
  Au1 Au 0.00000 0.00000 0.19635 1.00000
  Au2 Au 0.00000 0.00000 0.39888 1.00000
  Au3 Au 0.00000 0.00000 0.60112 1.00000
  Au4 Au 0.00000 0.00000 0.80365 1.00000
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