导航

HEAS Data Platform · 材料科学计算数据库

MnAlPd14

Alexandria ALEX

Alex-ID: agm005778969 · 空间群: P4/mmm (#123)

基础信息

化学式
MnAlPd14
Alex-ID
agm005778969
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
243.05
ų
晶胞参数 a
5.5855
Å
晶胞参数 b
5.5855
Å
晶胞参数 c
7.7905
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
MnAlPd14
Mn
1.00 · 6.3%
Al
1.00 · 6.3%
Pd
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0221
eV/atom
形成能
-0.2086
eV/atom
校正后总能量
-88.9520
eV
原始总能量
-88.9519
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
27.0257
总磁矩
5.4027
μB

其他信息

原型 ID

ABC14_14_spg123

分解产物

MnPd11 MnPd5 AlPd5

计算时间

2023-07-18 12:46:38.640628

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: agm005778969).

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 agm005778969
data_agm005778969
_cell_length_a     5.58552
_cell_length_b     5.58552
_cell_length_c     7.79051
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00625
_cell_volume       243.04830
_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 0.87499 0.87499 0.50000 1.00000
  Al1 Al 0.37499 0.37499 0.50000 1.00000
  Pd1 Pd 0.87500 0.87500 0.00000 1.00000
  Pd2 Pd 0.37500 0.37500 0.00000 1.00000
  Pd3 Pd 0.87500 0.37501 0.50000 1.00000
  Pd4 Pd 0.87500 0.37500 0.00000 1.00000
  Pd5 Pd 0.37501 0.87500 0.50000 1.00000
  Pd6 Pd 0.37500 0.87500 0.00000 1.00000
  Pd7 Pd 0.62373 0.12628 0.25698 1.00000
  Pd8 Pd 0.62373 0.12628 0.74302 1.00000
  Pd9 Pd 0.12628 0.62373 0.25698 1.00000
  Pd10 Pd 0.12628 0.62373 0.74302 1.00000
  Pd11 Pd 0.62364 0.62364 0.25699 1.00000
  Pd12 Pd 0.62364 0.62364 0.74301 1.00000
  Pd13 Pd 0.12636 0.12636 0.25700 1.00000
  Pd14 Pd 0.12636 0.12636 0.74300 1.00000
获取直接链接