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Nd2YP3

Alexandria ALEX

Alex-ID: agm005643889 · 空间群: C2/m (#12)

基础信息

化学式
Nd2YP3
Alex-ID
agm005643889
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
296.35
ų
晶胞参数 a
7.1330
Å
晶胞参数 b
7.1330
Å
晶胞参数 c
7.1327
Å
α 角
99.59
°
β 角
99.59
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2YP3
Nd
4.00 · 33.3%
Y
2.00 · 16.7%
P
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0079
eV/atom
形成能
-1.5594
eV/atom
校正后总能量
-83.1871
eV
原始总能量
-83.1871
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2852
eV
费米能级态密度
1.4752
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

YP NdP

计算时间

2023-08-24 08:32:50.823058

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: agm005643889).

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 agm005643889
data_agm005643889
_cell_length_a     7.13300
_cell_length_b     7.13300
_cell_length_c     7.13274
_cell_angle_alpha  99.58876
_cell_angle_beta   99.58876
_cell_angle_gamma  119.99701
_cell_volume       296.34664
_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
  Nd1 Nd 0.83334 0.16666 0.50000 1.00000
  Nd2 Nd 0.33333 0.66667 0.00000 1.00000
  Nd3 Nd 0.16749 0.83251 0.50000 1.00000
  Nd4 Nd 0.49918 0.50082 0.50000 1.00000
  Y1 Y 0.00035 0.99965 1.00000 1.00000
  Y2 Y 0.66632 0.33368 0.00000 1.00000
  P1 P 0.59026 0.92359 0.75653 1.00000
  P2 P 0.07641 0.40974 0.24347 1.00000
  P3 P 0.91384 0.58516 0.75558 1.00000
  P4 P 0.25183 0.24717 0.75558 1.00000
  P5 P 0.41484 0.08616 0.24442 1.00000
  P6 P 0.75283 0.74817 0.24442 1.00000
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