导航

HEAS Data Platform · 材料科学计算数据库

Mg2In3Pd

Alexandria ALEX

Alex-ID: agm017995850 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Mg2In3Pd
Alex-ID
agm017995850
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
256.49
ų
晶胞参数 a
7.1531
Å
晶胞参数 b
7.1531
Å
晶胞参数 c
8.5626
Å
α 角
90.00
°
β 角
90.00
°
γ 角
144.17
°

组成

元素组成（原子分数）
组成信息
化学式
Mg2In3Pd
Mg
4.00 · 33.3%
In
6.00 · 50.0%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0983
eV/atom
形成能
-0.1944
eV/atom
校正后总能量
-35.7149
eV
原始总能量
-35.7149
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0400
eV
费米能级态密度
5.1629
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_5139_spg12

分解产物

Mg2InPd In

计算时间

2025-04-14 03:02:19

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: agm017995850).

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 agm017995850
data_agm017995850
_cell_length_a     7.15312
_cell_length_b     7.15312
_cell_length_c     8.56259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.16738
_cell_volume       256.48540
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.33007 0.66993 0.50000 1.00000
  Mg4 Mg 0.66993 0.33007 0.50000 1.00000
  In1 In 0.82678 0.17322 0.78037 1.00000
  In2 In 0.50000 0.50000 0.24838 1.00000
  In3 In 0.17322 0.82678 0.21963 1.00000
  In4 In 0.82678 0.17322 0.21963 1.00000
  In5 In 0.17322 0.82678 0.78037 1.00000
  In6 In 0.50000 0.50000 0.75162 1.00000
  Pd1 Pd 0.35596 0.64404 0.00000 1.00000
  Pd2 Pd 0.64404 0.35596 0.00000 1.00000
获取直接链接