Mg5In5Pd2

Alexandria ALEX

Alex-ID: agm005652689 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Mg5In5Pd2

Alex-ID

agm005652689

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

264.92

Å³

晶胞参数 a

4.4718

晶胞参数 b

8.6226

晶胞参数 c

7.5270

α 角

77.97

β 角

72.72

γ 角

74.97

组成

元素组成（原子分数）

组成信息

化学式

Mg5In5Pd2

5.00 · 41.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0641

eV/atom

形成能

-0.2446

eV/atom

校正后总能量

-35.1417

原始总能量

-35.1417

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.2928

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

MgIn6 Mg2InPd Mg4In3

计算时间

2023-06-19 03:33:46.972676

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: agm005652689).

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 agm005652689
data_agm005652689
_cell_length_a     4.47179
_cell_length_b     8.62258
_cell_length_c     7.52701
_cell_angle_alpha  77.96533
_cell_angle_beta   72.71952
_cell_angle_gamma  74.97104
_cell_volume       264.91570
_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 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.35855 0.36121 0.92169 1.00000
  Mg3 Mg 0.33460 0.00924 0.32157 1.00000
  Mg4 Mg 0.66540 0.99076 0.67843 1.00000
  Mg5 Mg 0.64145 0.63879 0.07831 1.00000
  In1 In 0.93362 0.76067 0.37208 1.00000
  In2 In 0.24805 0.73500 0.76890 1.00000
  In3 In 0.75195 0.26500 0.23110 1.00000
  In4 In 0.06638 0.23933 0.62792 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.86514 0.54666 0.72307 1.00000
  Pd2 Pd 0.13486 0.45334 0.27693 1.00000

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