Pm11Mg9Cd4

Alexandria ALEX

Alex-ID: agm005725857 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Pm11Mg9Cd4

Alex-ID

agm005725857

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

683.32

Å³

晶胞参数 a

3.8396

晶胞参数 b

13.8702

晶胞参数 c

13.8702

α 角

112.32

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pm11Mg9Cd4

11.00 · 45.8%

9.00 · 37.5%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0311

eV/atom

形成能

-0.1513

eV/atom

校正后总能量

-73.9343

原始总能量

-73.9343

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

24.2793

总磁矩

0.0000

μB

其他信息

原型 ID

A4B9C11_1_spg65

分解产物

Pm4Mg3Cd Pm2(MgCd)3

计算时间

2023-07-11 02:10:52.479538

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: agm005725857).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005725857
data_agm005725857
_cell_length_a     3.83959
_cell_length_b     13.87016
_cell_length_c     13.87017
_cell_angle_alpha  112.32000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       683.32399
_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
  Pm1 Pm 0.00000 0.58834 0.93198 1.00000
  Pm2 Pm 0.00000 0.41166 0.06802 1.00000
  Pm3 Pm 0.00000 0.93198 0.58834 1.00000
  Pm4 Pm 0.00000 0.06802 0.41166 1.00000
  Pm5 Pm 0.00000 0.65202 0.34798 1.00000
  Pm6 Pm 0.00000 0.34798 0.65202 1.00000
  Pm7 Pm 0.00000 0.83208 0.16792 1.00000
  Pm8 Pm 0.00000 0.16792 0.83208 1.00000
  Pm9 Pm 0.00000 0.00000 0.00000 1.00000
  Pm10 Pm 0.00000 0.74148 0.74148 1.00000
  Pm11 Pm 0.00000 0.25852 0.25852 1.00000
  Mg1 Mg 0.50000 0.62651 0.14194 1.00000
  Mg2 Mg 0.50000 0.37349 0.85806 1.00000
  Mg3 Mg 0.50000 0.14194 0.62651 1.00000
  Mg4 Mg 0.50000 0.85806 0.37349 1.00000
  Mg5 Mg 0.50000 0.79312 0.95450 1.00000
  Mg6 Mg 0.50000 0.20688 0.04550 1.00000
  Mg7 Mg 0.50000 0.95450 0.79312 1.00000
  Mg8 Mg 0.50000 0.04550 0.20688 1.00000
  Mg9 Mg 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.50000 0.55022 0.73334 1.00000
  Cd2 Cd 0.50000 0.44978 0.26666 1.00000
  Cd3 Cd 0.50000 0.73334 0.55022 1.00000
  Cd4 Cd 0.50000 0.26666 0.44978 1.00000

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