导航

HEAS Data Platform · 材料科学计算数据库

Y2TmP3

Alexandria ALEX

Alex-ID: agm005643931 · 空间群: C2/m (#12)

基础信息

化学式
Y2TmP3
Alex-ID
agm005643931
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
269.91
ų
晶胞参数 a
6.9141
Å
晶胞参数 b
6.9141
Å
晶胞参数 c
6.9137
Å
α 角
99.58
°
β 角
99.58
°
γ 角
119.99
°

组成

元素组成(原子分数)
组成信息
化学式
Y2TmP3
Y
4.00 · 33.3%
Tm
2.00 · 16.7%
P
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0023
eV/atom
形成能
-1.6200
eV/atom
校正后总能量
-86.6948
eV
原始总能量
-86.6948
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.5090
eV
费米能级态密度
1.7047
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

Y3TmP4 YTm3P4

计算时间

2023-08-24 08:32:05.128448

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: agm005643931).

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 agm005643931
data_agm005643931
_cell_length_a     6.91415
_cell_length_b     6.91415
_cell_length_c     6.91371
_cell_angle_alpha  99.58474
_cell_angle_beta   99.58475
_cell_angle_gamma  119.99466
_cell_volume       269.91246
_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 0.83334 0.16666 0.50000 1.00000
  Y2 Y 0.33333 0.66667 0.00000 1.00000
  Y3 Y 0.16713 0.83287 0.50000 1.00000
  Y4 Y 0.49955 0.50045 0.50000 1.00000
  Tm1 Tm 0.00019 0.99981 1.00000 1.00000
  Tm2 Tm 0.66647 0.33353 0.00000 1.00000
  P1 P 0.58676 0.92009 0.75313 1.00000
  P2 P 0.07991 0.41324 0.24687 1.00000
  P3 P 0.91527 0.58422 0.75281 1.00000
  P4 P 0.25089 0.24860 0.75281 1.00000
  P5 P 0.41578 0.08473 0.24719 1.00000
  P6 P 0.75140 0.74911 0.24719 1.00000
获取直接链接