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Sm2TaGe4Ir3

Alexandria ALEX

Alex-ID: agm004512014 · 空间群: P-4m2 (#115)

基础信息

化学式
Sm2TaGe4Ir3
Alex-ID
agm004512014
元素数
4
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
189.99
ų
晶胞参数 a
4.1862
Å
晶胞参数 b
4.1862
Å
晶胞参数 c
10.8415
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
Sm2TaGe4Ir3
Sm
2.00 · 20.0%
Ta
1.00 · 10.0%
Ge
4.00 · 40.0%
Ir
3.00 · 30.0%

能量与稳定性

凸包上方能量
0.1078
eV/atom
形成能
-0.6579
eV/atom
校正后总能量
-72.9307
eV
原始总能量
-72.9307
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
6.5333
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

TaIr SmGe2Ir

计算时间

2022-06-21 06:58:14.856207

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: agm004512014).

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 agm004512014
data_agm004512014
_cell_length_a     4.18616
_cell_length_b     4.18616
_cell_length_c     10.84150
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.98553
_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 0.00000 0.24185 1.00000
  Sm2 Sm 0.00000 0.50000 0.75815 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Ge3 Ge 0.50000 0.00000 0.64780 1.00000
  Ge4 Ge 0.00000 0.50000 0.35220 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.87549 1.00000
  Ir3 Ir 0.00000 0.50000 0.12451 1.00000
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