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MnPd3Au2

Alexandria ALEX

Alex-ID: agm032506377 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
MnPd3Au2
Alex-ID
agm032506377
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
193.38
ų
晶胞参数 a
4.8447
Å
晶胞参数 b
4.8447
Å
晶胞参数 c
11.2790
Å
α 角
75.28
°
β 角
104.72
°
γ 角
130.46
°

组成

元素组成（原子分数）
组成信息
化学式
MnPd3Au2
Mn
2.00 · 16.7%
Pd
6.00 · 50.0%
Au
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0144
eV/atom
形成能
-0.1832
eV/atom
校正后总能量
-64.8034
eV
原始总能量
-64.8034
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0068
eV
费米能级态密度
5.2617
总磁矩
9.2663
μB

其他信息

原型 ID

AB2C3_2588_spg12

分解产物

MnPd3Au2

计算时间

2025-02-27 19:12:22

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: agm032506377).

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 agm032506377
data_agm032506377
_cell_length_a     4.84467
_cell_length_b     4.84467
_cell_length_c     11.27903
_cell_angle_alpha  75.27569
_cell_angle_beta   104.72431
_cell_angle_gamma  130.45522
_cell_volume       193.38222
_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 0.33457 0.66543 0.33381 1.00000
  Mn2 Mn 0.66543 0.33457 0.66619 1.00000
  Pd1 Pd 0.33281 0.66719 0.58062 1.00000
  Pd2 Pd 0.66431 0.33569 0.91208 1.00000
  Pd3 Pd 0.00347 0.99653 0.25517 1.00000
  Pd4 Pd 0.99653 0.00347 0.74483 1.00000
  Pd5 Pd 0.33569 0.66431 0.08792 1.00000
  Pd6 Pd 0.66719 0.33281 0.41938 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.32824 0.67176 0.82861 1.00000
  Au3 Au 0.67176 0.32824 0.17139 1.00000
  Au4 Au 0.00000 0.00000 0.00000 1.00000
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