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Sm2TaInO6

Alexandria ALEX

Alex-ID: agm002303545 · 空间群: P1 (#1)

基础信息

化学式
Sm2TaInO6
Alex-ID
agm002303545
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
157.50
ų
晶胞参数 a
6.5551
Å
晶胞参数 b
6.2203
Å
晶胞参数 c
5.6382
Å
α 角
112.52
°
β 角
118.92
°
γ 角
104.14
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2TaInO6
In
1.00 · 10.0%
O
6.00 · 60.0%
Sm
2.00 · 20.0%
Ta
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1679
eV/atom
形成能
-3.1988
eV/atom
校正后总能量
-85.8067
eV
原始总能量
-81.5929
eV

电子结构

间接带隙
1.8207
eV
直接带隙
2.0608
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_244_spg1

分解产物

Sm3TaO7 SmTaO4 In InO

计算时间

2019-01-09 15:05:05

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: agm002303545).

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 agm002303545
data_agm002303545
_cell_length_a     6.55506
_cell_length_b     6.22030
_cell_length_c     5.63823
_cell_angle_alpha  112.52028
_cell_angle_beta   118.91738
_cell_angle_gamma  104.13639
_cell_volume       157.50274
_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
  In1 In 0.02710 0.07473 0.01883 1.00000
  O1 O 0.63146 0.86454 0.11475 1.00000
  O2 O 0.23323 0.52694 0.09058 1.00000
  O3 O 0.54635 0.24515 0.69583 1.00000
  O4 O 0.38919 0.17448 0.03153 1.00000
  O5 O 0.18557 0.38893 0.54539 1.00000
  O6 O 0.87087 0.62655 0.39026 1.00000
  Sm1 Sm 0.32006 0.80363 0.59937 1.00000
  Sm2 Sm 0.80075 0.30701 0.52003 1.00000
  Ta1 Ta 0.49533 0.48807 0.99342 1.00000
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