导航

HEAS Data Platform · 材料科学计算数据库

Sm2CuGe2Au

Alexandria ALEX

Alex-ID: agm048465981 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式
Sm2CuGe2Au
Alex-ID
agm048465981
元素数
4
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
255.18
ų
晶胞参数 a
4.3977
Å
晶胞参数 b
7.6515
Å
晶胞参数 c
7.5835
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
Sm2CuGe2Au
Sm
4.00 · 33.3%
Cu
2.00 · 16.7%
Ge
4.00 · 33.3%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0051
eV/atom
形成能
-0.7399
eV/atom
校正后总能量
-61.1172
eV
原始总能量
-61.1172
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1644
eV
费米能级态密度
1.1908
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_282_spg26

分解产物

SmCuGe SmGeAu

计算时间

2024-12-08 07:28:27

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: agm048465981).

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 agm048465981
data_agm048465981
_cell_length_a     4.39773
_cell_length_b     7.65145
_cell_length_c     7.58354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.17885
_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
  Sm1 Sm 0.50000 0.49385 0.49551 1.00000
  Sm2 Sm 0.50000 0.50615 0.99551 1.00000
  Sm3 Sm 0.00000 0.00943 0.50681 1.00000
  Sm4 Sm 0.00000 0.99057 0.00681 1.00000
  Cu1 Cu 0.00000 0.33035 0.26963 1.00000
  Cu2 Cu 0.00000 0.66965 0.76963 1.00000
  Ge1 Ge 0.50000 0.82151 0.72379 1.00000
  Ge2 Ge 0.50000 0.17849 0.22379 1.00000
  Ge3 Ge 0.00000 0.65215 0.22203 1.00000
  Ge4 Ge 0.00000 0.34785 0.72203 1.00000
  Au1 Au 0.50000 0.16386 0.78178 1.00000
  Au2 Au 0.50000 0.83614 0.28178 1.00000
获取直接链接