MgCo(H4Pd)2

Alexandria ALEX

Alex-ID: agm007462102 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

MgCo(H4Pd)2

Alex-ID

agm007462102

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

96.34

Å³

晶胞参数 a

5.1767

晶胞参数 b

5.1767

晶胞参数 c

5.4279

α 角

58.58

β 角

58.58

γ 角

54.93

组成

元素组成（原子分数）

组成信息

化学式

MgCo(H4Pd)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.1330

eV/atom

形成能

-0.0769

eV/atom

校正后总能量

-45.9445

原始总能量

-45.9445

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.2283

总磁矩

0.0002

μB

其他信息

原型 ID

ABC2D8_1116_spg2

分解产物

MgH2Pd3 CoH Mg3(CoH6)2 H4Pd

计算时间

2024-03-10 19:58:39.588871

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: agm007462102).

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 agm007462102
data_agm007462102
_cell_length_a     5.17667
_cell_length_b     5.17667
_cell_length_c     5.42790
_cell_angle_alpha  58.58195
_cell_angle_beta   58.58195
_cell_angle_gamma  54.93356
_cell_volume       96.34118
_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
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  H1 H 0.41705 0.41705 0.93864 1.00000
  H2 H 0.13850 0.13850 0.15297 1.00000
  H3 H 0.58295 0.58295 0.06136 1.00000
  H4 H 0.86150 0.86150 0.84703 1.00000
  H5 H 0.91838 0.38667 0.42435 1.00000
  H6 H 0.08162 0.61333 0.57565 1.00000
  H7 H 0.38667 0.91838 0.42435 1.00000
  H8 H 0.61333 0.08162 0.57565 1.00000
  Pd1 Pd 0.64612 0.64612 0.67830 1.00000
  Pd2 Pd 0.35388 0.35388 0.32170 1.00000

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