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Y3ScP4

Alexandria ALEX

Alex-ID: agm006012015 · 空间群: P2/c (#13)

基础信息

化学式
Y3ScP4
Alex-ID
agm006012015
元素数
3
位点数
16
空间群
P2/c (#13)
晶系
monoclinic
体积
349.59
ų
晶胞参数 a
6.8478
Å
晶胞参数 b
6.8440
Å
晶胞参数 c
7.9142
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.52
°

组成

元素组成(原子分数)
组成信息
化学式
Y3ScP4
Y
6.00 · 37.5%
Sc
2.00 · 12.5%
P
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0194
eV/atom
形成能
-1.5754
eV/atom
校正后总能量
-119.9270
eV
原始总能量
-119.9270
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0090
eV
费米能级态密度
1.5836
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_13_spg13

分解产物

ScP YP

计算时间

2023-10-03 12:03:12.253587

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: agm006012015).

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 agm006012015
data_agm006012015
_cell_length_a     6.84781
_cell_length_b     6.84401
_cell_length_c     7.91420
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.51903
_cell_volume       349.59453
_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
  Y1 Y 0.75000 0.00000 0.37347 1.00000
  Y2 Y 0.25000 0.00000 0.62653 1.00000
  Y3 Y 0.75000 0.50000 0.62684 1.00000
  Y4 Y 0.75000 0.50000 0.12394 1.00000
  Y5 Y 0.25000 0.50000 0.37316 1.00000
  Y6 Y 0.25000 0.50000 0.87606 1.00000
  Sc1 Sc 0.75000 0.00000 0.87636 1.00000
  Sc2 Sc 0.25000 0.00000 0.12364 1.00000
  P1 P 0.99448 0.24537 0.63039 1.00000
  P2 P 0.50039 0.23916 0.88097 1.00000
  P3 P 0.49448 0.24537 0.36961 1.00000
  P4 P 0.00039 0.23916 0.11903 1.00000
  P5 P 0.99961 0.76084 0.88097 1.00000
  P6 P 0.50552 0.75463 0.63039 1.00000
  P7 P 0.49961 0.76084 0.11903 1.00000
  P8 P 0.00552 0.75463 0.36961 1.00000
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