PmNdGe2Pd5

Alexandria ALEX

Alex-ID: agm005168609 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

PmNdGe2Pd5

Alex-ID

agm005168609

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

169.53

Å³

晶胞参数 a

4.3011

晶胞参数 b

4.3011

晶胞参数 c

9.1641

α 角

90.00

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

PmNdGe2Pd5

1.00 · 11.1%

2.00 · 22.2%

5.00 · 55.6%

能量与稳定性

凸包上方能量

0.0308

eV/atom

形成能

-0.8076

eV/atom

校正后总能量

-51.9899

原始总能量

-51.9899

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.8331

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D5_234_spg123

分解产物

NdGe2Pd3 PmGePd2 Nd8GePd24

计算时间

2023-01-07 20:29:29.610460

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: agm005168609).

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 agm005168609
data_agm005168609
_cell_length_a     4.30111
_cell_length_b     4.30111
_cell_length_c     9.16414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.53258
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.13572 1.00000
  Ge2 Ge 0.50000 0.50000 0.86428 1.00000
  Pd1 Pd 0.00000 0.50000 0.27316 1.00000
  Pd2 Pd 0.50000 0.00000 0.27316 1.00000
  Pd3 Pd 0.00000 0.50000 0.72684 1.00000
  Pd4 Pd 0.50000 0.00000 0.72684 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000

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