导航

HEAS Data Platform · 材料科学计算数据库

Pr2Tm4Sn3H2

Alexandria ALEX

Alex-ID: agm006259151 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Pr2Tm4Sn3H2
Alex-ID
agm006259151
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
274.50
ų
晶胞参数 a
12.8138
Å
晶胞参数 b
12.8138
Å
晶胞参数 c
12.8138
Å
α 角
158.82
°
β 角
158.82
°
γ 角
30.13
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2Tm4Sn3H2
Pr
2.00 · 18.2%
Tm
4.00 · 36.4%
Sn
3.00 · 27.3%
H
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1298
eV/atom
形成能
-0.5927
eV/atom
校正后总能量
-52.4620
eV
原始总能量
-52.4620
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
8.8220
总磁矩
0.0016
μB

其他信息

原型 ID

A2B2C3D4_69_spg139

分解产物

Pr3Tm2Sn3 Tm5Sn3 TmH2

计算时间

2024-02-20 23:26:30

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: agm006259151).

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 agm006259151
data_agm006259151
_cell_length_a     12.81384
_cell_length_b     12.81384
_cell_length_c     12.81384
_cell_angle_alpha  158.81909
_cell_angle_beta   158.81909
_cell_angle_gamma  30.13002
_cell_volume       274.49962
_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
  Pr1 Pr 0.30266 0.30266 0.00000 1.00000
  Pr2 Pr 0.69734 0.69734 0.00000 1.00000
  Tm1 Tm 0.41880 0.91880 0.50000 1.00000
  Tm2 Tm 0.91880 0.41880 0.50000 1.00000
  Tm3 Tm 0.08120 0.58120 0.50000 1.00000
  Tm4 Tm 0.58120 0.08120 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.16981 0.16981 0.00000 1.00000
  Sn3 Sn 0.83019 0.83019 0.00000 1.00000
  H1 H 0.40457 0.40457 0.00000 1.00000
  H2 H 0.59543 0.59543 0.00000 1.00000
获取直接链接