Ho(MgPb)3

Alexandria ALEX

Alex-ID: agm005993140 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Ho(MgPb)3

Alex-ID

agm005993140

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

382.48

Å³

晶胞参数 a

7.4059

晶胞参数 b

7.4059

晶胞参数 c

6.9827

α 角

89.92

β 角

89.92

γ 角

92.96

组成

元素组成（原子分数）

组成信息

化学式

Ho(MgPb)3

2.00 · 14.3%

6.00 · 42.9%

能量与稳定性

凸包上方能量

0.1352

eV/atom

形成能

-0.0743

eV/atom

校正后总能量

-42.0145

原始总能量

-42.0145

电子结构

间接带隙

0.0000

直接带隙

0.0200

费米能级态密度

9.4455

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

MgPb HoMgPb

计算时间

2023-08-06 07:24:32.619648

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: agm005993140).

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 agm005993140
data_agm005993140
_cell_length_a     7.40594
_cell_length_b     7.40594
_cell_length_c     6.98271
_cell_angle_alpha  89.92106
_cell_angle_beta   89.92105
_cell_angle_gamma  92.95827
_cell_volume       382.47624
_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
  Ho1 Ho 0.29821 0.29821 0.99953 1.00000
  Ho2 Ho 0.70179 0.70179 0.00047 1.00000
  Mg1 Mg 0.24288 0.24288 0.49986 1.00000
  Mg2 Mg 0.35527 0.64473 0.50000 1.00000
  Mg3 Mg 0.64473 0.35527 0.50000 1.00000
  Mg4 Mg 0.25382 0.74618 1.00000 1.00000
  Mg5 Mg 0.74618 0.25382 0.00000 1.00000
  Mg6 Mg 0.75712 0.75712 0.50014 1.00000
  Pb1 Pb 0.99994 0.99994 0.75824 1.00000
  Pb2 Pb 0.49966 0.99993 0.26088 1.00000
  Pb3 Pb 0.99993 0.49966 0.26088 1.00000
  Pb4 Pb 0.50034 0.00007 0.73912 1.00000
  Pb5 Pb 0.00007 0.50034 0.73912 1.00000
  Pb6 Pb 0.00006 0.00006 0.24176 1.00000

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