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Sm(HO3)2

Alexandria ALEX

Alex-ID: agm007287933 · 空间群: C2/c (#15)

基础信息

化学式
Sm(HO3)2
Alex-ID
agm007287933
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
308.80
ų
晶胞参数 a
7.0953
Å
晶胞参数 b
7.0953
Å
晶胞参数 c
6.4224
Å
α 角
83.01
°
β 角
83.01
°
γ 角
75.13
°

组成

元素组成(原子分数)
组成信息
化学式
Sm(HO3)2
Sm
2.00 · 11.1%
H
4.00 · 22.2%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.6935
eV/atom
校正后总能量
-112.3877
eV
原始总能量
-103.9602
eV

电子结构

间接带隙
0.3143
eV
直接带隙
0.3305
eV
费米能级态密度
2.5698
总磁矩
6.0001
μB

其他信息

原型 ID

AB2C6_3886_spg15

分解产物

Sm(HO3)2

计算时间

2024-09-13 19:39:58.499234

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: agm007287933).

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 agm007287933
data_agm007287933
_cell_length_a     7.09534
_cell_length_b     7.09534
_cell_length_c     6.42243
_cell_angle_alpha  83.00945
_cell_angle_beta   83.00945
_cell_angle_gamma  75.13153
_cell_volume       308.79812
_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 0.10989 0.89011 0.75000 1.00000
  Sm2 Sm 0.89011 0.10989 0.25000 1.00000
  H1 H 0.73421 0.87219 0.62188 1.00000
  H2 H 0.12781 0.26579 0.87812 1.00000
  H3 H 0.26579 0.12781 0.37812 1.00000
  H4 H 0.87219 0.73421 0.12188 1.00000
  O1 O 0.55267 0.26465 0.08799 1.00000
  O2 O 0.73535 0.44733 0.41201 1.00000
  O3 O 0.44733 0.73535 0.91201 1.00000
  O4 O 0.26465 0.55267 0.58799 1.00000
  O5 O 0.79453 0.48630 0.21709 1.00000
  O6 O 0.51370 0.20547 0.28291 1.00000
  O7 O 0.20547 0.51370 0.78291 1.00000
  O8 O 0.48630 0.79453 0.71709 1.00000
  O9 O 0.85023 0.91794 0.56412 1.00000
  O10 O 0.08206 0.14977 0.93588 1.00000
  O11 O 0.14977 0.08206 0.43588 1.00000
  O12 O 0.91794 0.85023 0.06412 1.00000
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