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LaSmY14

Alexandria ALEX

Alex-ID: agm005763545 · 空间群: P4/mmm (#123)

基础信息

化学式
LaSmY14
Alex-ID
agm005763545
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
522.25
ų
晶胞参数 a
7.1788
Å
晶胞参数 b
7.1788
Å
晶胞参数 c
10.1339
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
LaSmY14
La
1.00 · 6.3%
Sm
1.00 · 6.3%
Y
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0281
eV/atom
形成能
0.0229
eV/atom
校正后总能量
-99.7672
eV
原始总能量
-99.7672
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
22.6546
总磁矩
0.0053
μB

其他信息

原型 ID

ABC14_14_spg123

分解产物

SmY8 Y LaY2

计算时间

2023-07-19 05:51:30.272892

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: agm005763545).

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 agm005763545
data_agm005763545
_cell_length_a     7.17875
_cell_length_b     7.17875
_cell_length_c     10.13394
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00107
_cell_volume       522.24743
_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
  La1 La 0.87510 0.12490 0.00000 1.00000
  Sm1 Sm 0.37494 0.62506 0.00000 1.00000
  Y1 Y 0.37492 0.62508 0.50000 1.00000
  Y2 Y 0.87504 0.12496 0.50000 1.00000
  Y3 Y 0.87493 0.62488 0.00000 1.00000
  Y4 Y 0.87491 0.62496 0.50000 1.00000
  Y5 Y 0.37512 0.12507 0.00000 1.00000
  Y6 Y 0.37504 0.12509 0.50000 1.00000
  Y7 Y 0.62419 0.87419 0.74797 1.00000
  Y8 Y 0.62419 0.87419 0.25203 1.00000
  Y9 Y 0.12581 0.37581 0.74797 1.00000
  Y10 Y 0.12581 0.37581 0.25203 1.00000
  Y11 Y 0.12577 0.87423 0.74798 1.00000
  Y12 Y 0.12577 0.87423 0.25202 1.00000
  Y13 Y 0.62422 0.37578 0.74797 1.00000
  Y14 Y 0.62422 0.37578 0.25203 1.00000
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