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NaSc(TeO3)2

Alexandria ALEX

Alex-ID: agm004975813 · 空间群: C2/c (#15)

基础信息

化学式
NaSc(TeO3)2
Alex-ID
agm004975813
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
361.36
ų
晶胞参数 a
5.8815
Å
晶胞参数 b
7.9523
Å
晶胞参数 c
7.9523
Å
α 角
93.91
°
β 角
98.92
°
γ 角
98.92
°

组成

元素组成(原子分数)
组成信息
化学式
NaSc(TeO3)2
Na
2.00 · 10.0%
Sc
2.00 · 10.0%
Te
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0248
eV/atom
形成能
-2.2171
eV/atom
校正后总能量
-131.7088
eV
原始总能量
-123.2813
eV

电子结构

间接带隙
3.1086
eV
直接带隙
3.2126
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1869_spg15

分解产物

NaSc(Te2O5)2 Na2TeO3 Sc2O3

计算时间

2022-07-30 21:54:18.197102

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: agm004975813).

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 agm004975813
data_agm004975813
_cell_length_a     5.88149
_cell_length_b     7.95225
_cell_length_c     7.95225
_cell_angle_alpha  93.91011
_cell_angle_beta   98.92283
_cell_angle_gamma  98.92283
_cell_volume       361.36255
_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
  Na1 Na 0.25000 0.42701 0.57299 1.00000
  Na2 Na 0.75000 0.57299 0.42701 1.00000
  Sc1 Sc 0.25000 0.92481 0.07519 1.00000
  Sc2 Sc 0.75000 0.07519 0.92481 1.00000
  Te1 Te 0.35239 0.86511 0.62414 1.00000
  Te2 Te 0.14761 0.37586 0.13489 1.00000
  Te3 Te 0.64761 0.13489 0.37586 1.00000
  Te4 Te 0.85239 0.62414 0.86511 1.00000
  O1 O 0.93140 0.87666 0.88600 1.00000
  O2 O 0.56860 0.11400 0.12334 1.00000
  O3 O 0.06860 0.12334 0.11400 1.00000
  O4 O 0.43140 0.88600 0.87666 1.00000
  O5 O 0.39785 0.93318 0.34307 1.00000
  O6 O 0.10215 0.65693 0.06682 1.00000
  O7 O 0.60215 0.06682 0.65693 1.00000
  O8 O 0.89785 0.34307 0.93318 1.00000
  O9 O 0.01566 0.59308 0.68547 1.00000
  O10 O 0.48434 0.31453 0.40692 1.00000
  O11 O 0.98434 0.40692 0.31453 1.00000
  O12 O 0.51566 0.68547 0.59308 1.00000
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