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Pm3Sm5Tm2

Alexandria ALEX

Alex-ID: agm003345342 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Pm3Sm5Tm2
Alex-ID
agm003345342
元素数
3
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
715.97
ų
晶胞参数 a
11.0647
Å
晶胞参数 b
9.9898
Å
晶胞参数 c
9.9898
Å
α 角
56.49
°
β 角
56.37
°
γ 角
56.37
°

组成

元素组成（原子分数）
组成信息
化学式
Pm3Sm5Tm2
Pm
6.00 · 30.0%
Sm
10.00 · 50.0%
Tm
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.4147
eV/atom
形成能
0.3760
eV/atom
校正后总能量
-86.1059
eV
原始总能量
-86.1059
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0165
eV
费米能级态密度
31.1174
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5_152_spg72

分解产物

SmTm2 Pm2Sm3Tm Sm

计算时间

2022-02-02 12:10:10.380303

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: agm003345342).

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 agm003345342
data_agm003345342
_cell_length_a     11.06474
_cell_length_b     9.98976
_cell_length_c     9.98975
_cell_angle_alpha  56.48547
_cell_angle_beta   56.37162
_cell_angle_gamma  56.37160
_cell_volume       715.96696
_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 0.25000 0.00000 0.00000 1.00000
  Pm2 Pm 0.75000 0.00000 0.00000 1.00000
  Pm3 Pm 0.37331 0.37791 0.87547 1.00000
  Pm4 Pm 0.62669 0.62209 0.12453 1.00000
  Pm5 Pm 0.87331 0.87547 0.37791 1.00000
  Pm6 Pm 0.12669 0.12453 0.62209 1.00000
  Sm1 Sm 0.25000 0.50000 0.50000 1.00000
  Sm2 Sm 0.75000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50035 0.74965 0.74965 1.00000
  Sm4 Sm 0.99965 0.25035 0.25035 1.00000
  Sm5 Sm 0.49965 0.25035 0.25035 1.00000
  Sm6 Sm 0.00035 0.74965 0.74965 1.00000
  Sm7 Sm 0.12113 0.48010 0.27764 1.00000
  Sm8 Sm 0.87887 0.51990 0.72236 1.00000
  Sm9 Sm 0.62113 0.27764 0.48010 1.00000
  Sm10 Sm 0.37887 0.72236 0.51990 1.00000
  Tm1 Tm 0.12567 0.79014 0.95851 1.00000
  Tm2 Tm 0.87433 0.20986 0.04149 1.00000
  Tm3 Tm 0.62567 0.95851 0.79014 1.00000
  Tm4 Tm 0.37433 0.04149 0.20986 1.00000
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