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PmSm14In

Alexandria ALEX

Alex-ID: agm005802249 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
PmSm14In
Alex-ID
agm005802249
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
525.84
ų
晶胞参数 a
7.1855
Å
晶胞参数 b
7.1855
Å
晶胞参数 c
10.1846
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PmSm14In
Pm
1.00 · 6.3%
Sm
14.00 · 87.5%
In
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0406
eV/atom
形成能
-0.0261
eV/atom
校正后总能量
-74.0678
eV
原始总能量
-74.0678
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
21.4499
总磁矩
0.0001
μB

其他信息

原型 ID

ABC14_14_spg123

分解产物

PmSm5In2 Pm5SmIn2 Sm

计算时间

2023-07-18 19:12:55.494837

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: agm005802249).

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 agm005802249
data_agm005802249
_cell_length_a     7.18550
_cell_length_b     7.18550
_cell_length_c     10.18458
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00160
_cell_volume       525.84447
_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 0.87500 0.12500 0.00000 1.00000
  Sm1 Sm 0.37491 0.62509 0.50000 1.00000
  Sm2 Sm 0.87521 0.12479 0.50000 1.00000
  Sm3 Sm 0.87453 0.62478 0.00000 1.00000
  Sm4 Sm 0.87511 0.62506 0.50000 1.00000
  Sm5 Sm 0.37522 0.12547 0.00000 1.00000
  Sm6 Sm 0.37494 0.12489 0.50000 1.00000
  Sm7 Sm 0.62303 0.87302 0.75356 1.00000
  Sm8 Sm 0.62303 0.87302 0.24644 1.00000
  Sm9 Sm 0.12698 0.37697 0.75356 1.00000
  Sm10 Sm 0.12698 0.37697 0.24644 1.00000
  Sm11 Sm 0.12690 0.87310 0.75379 1.00000
  Sm12 Sm 0.12690 0.87310 0.24621 1.00000
  Sm13 Sm 0.62317 0.37683 0.75332 1.00000
  Sm14 Sm 0.62317 0.37683 0.24668 1.00000
  In1 In 0.37491 0.62509 0.00000 1.00000
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