导航

HEAS Data Platform · 材料科学计算数据库

Pm2Nd4SmY

Alexandria ALEX

Alex-ID: agm017929653 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pm2Nd4SmY
Alex-ID
agm017929653
元素数
4
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
551.40
ų
晶胞参数 a
7.3053
Å
晶胞参数 b
7.3053
Å
晶胞参数 c
12.6416
Å
α 角
73.26
°
β 角
106.74
°
γ 角
119.92
°

组成

元素组成（原子分数）
组成信息
化学式
Pm2Nd4SmY
Pm
4.00 · 25.0%
Nd
8.00 · 50.0%
Sm
2.00 · 12.5%
Y
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0153
eV/atom
形成能
0.0118
eV/atom
校正后总能量
-79.3664
eV
原始总能量
-79.3664
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
20.7447
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_346_spg74

分解产物

PmNd3Y4 PmNd3Sm4 Pm2Nd Nd

计算时间

2025-04-01 23:29:10

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: agm017929653).

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 agm017929653
data_agm017929653
_cell_length_a     7.30526
_cell_length_b     7.30526
_cell_length_c     12.64155
_cell_angle_alpha  73.25779
_cell_angle_beta   106.74221
_cell_angle_gamma  119.92098
_cell_volume       551.39728
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.75022 0.24978 0.75006 1.00000
  Nd2 Nd 0.24980 0.75020 0.74917 1.00000
  Nd3 Nd 0.75020 0.24980 0.25083 1.00000
  Nd4 Nd 0.24978 0.75022 0.24994 1.00000
  Nd5 Nd 0.25001 0.24997 0.25021 1.00000
  Nd6 Nd 0.24997 0.25001 0.74979 1.00000
  Nd7 Nd 0.75003 0.74999 0.25021 1.00000
  Nd8 Nd 0.74999 0.75003 0.74979 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
获取直接链接