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Pm3Nd2SmY6

Alexandria ALEX

Alex-ID: agm019108317 · 空间群: P-31m (#162)

基础信息

化学式
Pm3Nd2SmY6
Alex-ID
agm019108317
元素数
4
位点数
12
空间群
P-31m (#162)
晶系
trigonal
体积
398.58
ų
晶胞参数 a
6.2801
Å
晶胞参数 b
6.2801
Å
晶胞参数 c
11.6696
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3Nd2SmY6
Pm
3.00 · 25.0%
Nd
2.00 · 16.7%
Sm
1.00 · 8.3%
Y
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0042
eV/atom
形成能
-0.0046
eV/atom
校正后总能量
-67.3532
eV
原始总能量
-67.3532
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0176
eV
费米能级态密度
15.0698
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_271_spg12

分解产物

PmNd3Y4 NdSm5 Pm(NdY3)2 Pm3NdY4

计算时间

2024-12-04 17:27:46

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: agm019108317).

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 agm019108317
data_agm019108317
_cell_length_a     6.28011
_cell_length_b     6.28011
_cell_length_c     11.66957
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       398.58406
_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 0.66667 0.33333 0.50000 1.00000
  Pm2 Pm 0.33333 0.66667 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.33333 0.66667 0.00000 1.00000
  Nd2 Nd 0.66667 0.33333 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33306 0.00000 0.25038 1.00000
  Y2 Y 0.33306 0.33306 0.74962 1.00000
  Y3 Y 0.66694 0.00000 0.74962 1.00000
  Y4 Y 0.00000 0.33306 0.25038 1.00000
  Y5 Y 0.66694 0.66694 0.25038 1.00000
  Y6 Y 0.00000 0.66694 0.74962 1.00000
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