MnPd7Au4

Alexandria ALEX

Alex-ID: agm062116202 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MnPd7Au4

Alex-ID

agm062116202

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

194.15

Å³

晶胞参数 a

5.6804

晶胞参数 b

6.3446

晶胞参数 c

6.3438

α 角

72.60

β 角

77.34

γ 角

63.43

组成

元素组成（原子分数）

组成信息

化学式

MnPd7Au4

1.00 · 8.3%

7.00 · 58.3%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.0145

eV/atom

形成能

-0.1222

eV/atom

校正后总能量

-60.0947

原始总能量

-60.0947

电子结构

间接带隙

0.0000

直接带隙

0.0053

费米能级态密度

12.0663

总磁矩

4.9993

μB

其他信息

原型 ID

AB4C7_530_spg2

分解产物

Mn(Pd3Au)2 PdAu MnPd3Au2

计算时间

2024-11-10 10:24:38.530893

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: agm062116202).

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

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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 agm062116202
data_agm062116202
_cell_length_a     5.68035
_cell_length_b     6.34463
_cell_length_c     6.34380
_cell_angle_alpha  72.59730
_cell_angle_beta   77.34394
_cell_angle_gamma  63.43053
_cell_volume       194.14633
_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
  Pd1 Pd 0.24812 0.50313 0.00079 1.00000
  Pd2 Pd 0.75188 0.49687 0.99921 1.00000
  Pd3 Pd 0.32745 0.67400 0.32629 1.00000
  Pd4 Pd 0.67255 0.32600 0.67371 1.00000
  Pd5 Pd 0.08443 0.16373 0.32889 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pd7 Pd 0.91557 0.83627 0.67111 1.00000
  Au1 Au 0.16639 0.33548 0.67181 1.00000
  Au2 Au 0.83361 0.66452 0.32819 1.00000
  Au3 Au 0.58660 0.17093 0.32911 1.00000
  Au4 Au 0.41340 0.82907 0.67089 1.00000

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