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Ca5Sn3

Alexandria ALEX

Alex-ID: agm003290959 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Ca5Sn3
Alex-ID
agm003290959
元素数
2
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
497.89
ų
晶胞参数 a
6.3538
Å
晶胞参数 b
9.4050
Å
晶胞参数 c
9.4050
Å
α 角
83.45
°
β 角
70.26
°
γ 角
70.26
°

组成

元素组成（原子分数）
组成信息
化学式
Ca5Sn3
Ca
10.00 · 62.5%
Sn
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0303
eV/atom
形成能
-0.6213
eV/atom
校正后总能量
-53.9790
eV
原始总能量
-53.9790
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
21.3172
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_0_spg140

分解产物

CaSn Ca2Sn

计算时间

2022-01-16 18:28:18.489518

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: agm003290959).

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 agm003290959
data_agm003290959
_cell_length_a     6.35379
_cell_length_b     9.40501
_cell_length_c     9.40501
_cell_angle_alpha  83.44825
_cell_angle_beta   70.25785
_cell_angle_gamma  70.25785
_cell_volume       497.89318
_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 0.25000 0.50000 0.50000 1.00000
  Ca2 Ca 0.75000 0.50000 0.50000 1.00000
  Ca3 Ca 0.91755 0.87053 0.29436 1.00000
  Ca4 Ca 0.08245 0.12947 0.70564 1.00000
  Ca5 Ca 0.41755 0.29436 0.87053 1.00000
  Ca6 Ca 0.58245 0.70564 0.12947 1.00000
  Ca7 Ca 0.71192 0.87053 0.70564 1.00000
  Ca8 Ca 0.28808 0.12947 0.29436 1.00000
  Ca9 Ca 0.78808 0.29436 0.12947 1.00000
  Ca10 Ca 0.21192 0.70564 0.87053 1.00000
  Sn1 Sn 0.25000 0.00000 0.00000 1.00000
  Sn2 Sn 0.75000 0.00000 0.00000 1.00000
  Sn3 Sn 0.84254 0.50000 0.81492 1.00000
  Sn4 Sn 0.15746 0.50000 0.18508 1.00000
  Sn5 Sn 0.34254 0.81492 0.50000 1.00000
  Sn6 Sn 0.65746 0.18508 0.50000 1.00000
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