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SmTcIO4

Alexandria ALEX

Alex-ID: agm005047762 · 空间群: C2/m (#12)

基础信息

化学式
SmTcIO4
Alex-ID
agm005047762
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
276.92
ų
晶胞参数 a
6.7187
Å
晶胞参数 b
6.7187
Å
晶胞参数 c
6.9786
Å
α 角
78.72
°
β 角
78.72
°
γ 角
64.64
°

组成

元素组成(原子分数)
组成信息
化学式
SmTcIO4
Sm
2.00 · 14.3%
Tc
2.00 · 14.3%
I
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0956
eV/atom
形成能
-2.2764
eV/atom
校正后总能量
-104.8146
eV
原始总能量
-99.1962
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0200
eV
费米能级态密度
2.9268
总磁矩
2.5296
μB

其他信息

原型 ID

ABCD4_544_spg12

分解产物

Sm(TcO4)2 Sm5(TcO6)2 TcO2 I

计算时间

2022-07-16 08:32:09.955242

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: agm005047762).

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 agm005047762
data_agm005047762
_cell_length_a     6.71872
_cell_length_b     6.71872
_cell_length_c     6.97859
_cell_angle_alpha  78.71659
_cell_angle_beta   78.71659
_cell_angle_gamma  64.63533
_cell_volume       276.91886
_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 0.25007 0.25007 0.87678 1.00000
  Sm2 Sm 0.74993 0.74993 0.12322 1.00000
  Tc1 Tc 0.62907 0.62907 0.72647 1.00000
  Tc2 Tc 0.37093 0.37093 0.27353 1.00000
  I1 I 0.00987 0.00987 0.25127 1.00000
  I2 I 0.99013 0.99013 0.74873 1.00000
  O1 O 0.29888 0.29888 0.52621 1.00000
  O2 O 0.70112 0.70112 0.47379 1.00000
  O3 O 0.12563 0.48837 0.13750 1.00000
  O4 O 0.53024 0.53024 0.21054 1.00000
  O5 O 0.51163 0.87437 0.86250 1.00000
  O6 O 0.48837 0.12563 0.13750 1.00000
  O7 O 0.46976 0.46976 0.78946 1.00000
  O8 O 0.87437 0.51163 0.86250 1.00000
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