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Ca2Sm5Y4

Alexandria ALEX

Alex-ID: agm005667922 · 空间群: C2/m (#12)

基础信息

化学式
Ca2Sm5Y4
Alex-ID
agm005667922
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
388.13
ų
晶胞参数 a
9.2707
Å
晶胞参数 b
9.2708
Å
晶胞参数 c
10.5327
Å
α 角
57.30
°
β 角
140.73
°
γ 角
137.25
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Sm5Y4
Ca
2.00 · 18.2%
Sm
5.00 · 45.5%
Y
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1886
eV/atom
形成能
0.1843
eV/atom
校正后总能量
-51.4461
eV
原始总能量
-51.4461
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
18.1372
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_184_spg12

分解产物

Sm2Y SmY2 Ca

计算时间

2023-06-21 11:41:46.447507

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: agm005667922).

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 agm005667922
data_agm005667922
_cell_length_a     9.27075
_cell_length_b     9.27084
_cell_length_c     10.53267
_cell_angle_alpha  57.29611
_cell_angle_beta   140.73265
_cell_angle_gamma  137.24517
_cell_volume       388.13363
_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
  Ca1 Ca 0.13197 0.20045 0.33241 1.00000
  Ca2 Ca 0.86803 0.79955 0.66759 1.00000
  Sm1 Sm 0.44831 0.17762 0.09962 1.00000
  Sm2 Sm 0.55169 0.82238 0.90038 1.00000
  Sm3 Sm 0.50000 0.00000 0.50000 1.00000
  Sm4 Sm 0.92200 0.65130 0.09963 1.00000
  Sm5 Sm 0.07800 0.34870 0.90037 1.00000
  Y1 Y 0.18731 0.41565 0.60296 1.00000
  Y2 Y 0.81269 0.58435 0.39704 1.00000
  Y3 Y 0.39730 0.75190 0.14920 1.00000
  Y4 Y 0.60270 0.24810 0.85080 1.00000
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