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PmNd2Gd9

Alexandria ALEX

Alex-ID: agm101879862 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
PmNd2Gd9
Alex-ID
agm101879862
元素数
3
位点数
12
空间群
P6/mmm (#191)
晶系
hexagonal
体积
399.45
ų
晶胞参数 a
11.4103
Å
晶胞参数 b
11.4103
Å
晶胞参数 c
3.5421
Å
α 角
90.00
°
β 角
90.00
°
γ 角
119.98
°

组成

元素组成（原子分数）
组成信息
化学式
PmNd2Gd9
Pm
1.00 · 8.3%
Nd
2.00 · 16.7%
Gd
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0566
eV/atom
形成能
0.0562
eV/atom
校正后总能量
-140.3496
eV
原始总能量
-140.3496
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
21.7995
总磁矩
66.9398
μB

其他信息

原型 ID

AB2C9_102_spg65

分解产物

Pm2Nd Nd Gd

计算时间

2025-05-20 09:45:30

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: agm101879862).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm101879862
data_agm101879862
_cell_length_a     11.41027
_cell_length_b     11.41027
_cell_length_c     3.54208
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98173
_cell_volume       399.44864
_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 0.33324 0.66676 0.00000 1.00000
  Nd2 Nd 0.66676 0.33324 0.00000 1.00000
  Gd1 Gd 0.17384 0.82616 0.50000 1.00000
  Gd2 Gd 0.00000 0.50000 0.00000 1.00000
  Gd3 Gd 0.50000 0.50000 0.00000 1.00000
  Gd4 Gd 0.17416 0.34808 0.50000 1.00000
  Gd5 Gd 0.82616 0.17384 0.50000 1.00000
  Gd6 Gd 0.34808 0.17416 0.50000 1.00000
  Gd7 Gd 0.82584 0.65192 0.50000 1.00000
  Gd8 Gd 0.50000 0.00000 0.00000 1.00000
  Gd9 Gd 0.65192 0.82584 0.50000 1.00000
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