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SmTm(AsO4)2

Alexandria ALEX

Alex-ID: agm058302927 · 空间群: C2 (#5)

基础信息

化学式
SmTm(AsO4)2
Alex-ID
agm058302927
元素数
4
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
162.64
ų
晶胞参数 a
4.6170
Å
晶胞参数 b
4.6170
Å
晶胞参数 c
8.0847
Å
α 角
89.19
°
β 角
89.19
°
γ 角
70.71
°

组成

元素组成(原子分数)
组成信息
化学式
SmTm(AsO4)2
Sm
1.00 · 8.3%
Tm
1.00 · 8.3%
As
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0633
eV/atom
形成能
-2.7794
eV/atom
校正后总能量
-91.5128
eV
原始总能量
-85.8944
eV

电子结构

间接带隙
3.7313
eV
直接带隙
3.9827
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_249_spg5

分解产物

TmAsO4 SmAsO4

计算时间

2024-11-08 13:31:17.761437

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: agm058302927).

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 agm058302927
data_agm058302927
_cell_length_a     4.61703
_cell_length_b     4.61703
_cell_length_c     8.08472
_cell_angle_alpha  89.18885
_cell_angle_beta   89.18885
_cell_angle_gamma  70.70814
_cell_volume       162.63958
_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 0.06676 0.93324 0.00000 1.00000
  Tm1 Tm 0.06641 0.93359 0.50000 1.00000
  As1 As 0.61625 0.60931 0.74297 1.00000
  As2 As 0.39069 0.38375 0.25703 1.00000
  O1 O 0.76160 0.14042 0.25972 1.00000
  O2 O 0.63445 0.80953 0.56415 1.00000
  O3 O 0.63153 0.78244 0.92912 1.00000
  O4 O 0.21756 0.36847 0.07088 1.00000
  O5 O 0.19047 0.36555 0.43585 1.00000
  O6 O 0.33886 0.77414 0.25826 1.00000
  O7 O 0.85958 0.23840 0.74028 1.00000
  O8 O 0.22586 0.66114 0.74174 1.00000
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