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Mn2Cu3Pd7

Alexandria ALEX

Alex-ID: agm005604669 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Mn2Cu3Pd7
Alex-ID
agm005604669
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
191.37
ų
晶胞参数 a
3.7877
Å
晶胞参数 b
4.0631
Å
晶胞参数 c
12.5995
Å
α 角
99.28
°
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
Mn2Cu3Pd7
Mn
2.00 · 16.7%
Cu
3.00 · 25.0%
Pd
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.2352
eV/atom
形成能
0.0538
eV/atom
校正后总能量
-66.5228
eV
原始总能量
-66.5228
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
8.0411
总磁矩
9.3000
μB

其他信息

原型 ID

A2B3C7_107_spg65

分解产物

Mn2CuPd5 MnCu4Pd5 MnPd3

计算时间

2023-06-13 11:49:25.461828

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: agm005604669).

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 agm005604669
data_agm005604669
_cell_length_a     3.78771
_cell_length_b     4.06313
_cell_length_c     12.59953
_cell_angle_alpha  99.27894
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.36906
_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 0.84672 0.69344 1.00000
  Mn2 Mn 0.00000 0.15328 0.30656 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.64980 0.29961 1.00000
  Cu3 Cu 0.50000 0.35020 0.70039 1.00000
  Pd1 Pd 0.00000 0.42144 0.84288 1.00000
  Pd2 Pd 0.00000 0.71697 0.43394 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pd4 Pd 0.00000 0.57856 0.15712 1.00000
  Pd5 Pd 0.50000 0.07928 0.15857 1.00000
  Pd6 Pd 0.50000 0.92072 0.84143 1.00000
  Pd7 Pd 0.00000 0.28303 0.56606 1.00000
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