导航

HEAS Data Platform · 材料科学计算数据库

Sm2I2O

Alexandria ALEX

Alex-ID: agm005877014 · 空间群: C2/m (#12)

基础信息

化学式
Sm2I2O
Alex-ID
agm005877014
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
336.13
ų
晶胞参数 a
4.0729
Å
晶胞参数 b
7.1815
Å
晶胞参数 c
11.7212
Å
α 角
95.31
°
β 角
100.01
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2I2O
Sm
4.00 · 40.0%
I
4.00 · 40.0%
O
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0868
eV/atom
形成能
-2.0596
eV/atom
校正后总能量
-55.6074
eV
原始总能量
-54.2028
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0077
eV
费米能级态密度
3.5679
总磁矩
2.1247
μB

其他信息

原型 ID

AB2C2_141_spg12

分解产物

SmI2 SmIO Sm

计算时间

2023-08-04 03:52:03.785862

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: agm005877014).

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 agm005877014
data_agm005877014
_cell_length_a     4.07291
_cell_length_b     7.18148
_cell_length_c     11.72121
_cell_angle_alpha  95.30700
_cell_angle_beta   100.00543
_cell_angle_gamma  90.00000
_cell_volume       336.13360
_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 0.18587 0.87762 0.37174 1.00000
  Sm2 Sm 0.81413 0.12238 0.62826 1.00000
  Sm3 Sm 0.31196 0.58150 0.62392 1.00000
  Sm4 Sm 0.68804 0.41850 0.37608 1.00000
  I1 I 0.09746 0.19490 0.19492 1.00000
  I2 I 0.90254 0.80510 0.80508 1.00000
  I3 I 0.41153 0.29879 0.82306 1.00000
  I4 I 0.58847 0.70121 0.17694 1.00000
  O1 O 0.21183 0.57471 0.42367 1.00000
  O2 O 0.78817 0.42529 0.57633 1.00000
获取直接链接