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SmSc2MoO8

Alexandria ALEX

Alex-ID: agm004902802 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
SmSc2MoO8
Alex-ID
agm004902802
元素数
4
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
157.89
ų
晶胞参数 a
4.8603
Å
晶胞参数 b
4.8582
Å
晶胞参数 c
6.6866
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.27
°

组成

元素组成（原子分数）
组成信息
化学式
SmSc2MoO8
Sm
1.00 · 8.3%
Sc
2.00 · 16.7%
Mo
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1528
eV/atom
形成能
-3.0740
eV/atom
校正后总能量
-104.7712
eV
原始总能量
-95.6219
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0607
eV
费米能级态密度
3.1491
总磁矩
0.7156
μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

Sm2MoO6 SmO9 Sm2(MoO4)3 Sc2O3

计算时间

2023-01-07 17:51:43.217007

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: agm004902802).

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 agm004902802
data_agm004902802
_cell_length_a     4.86034
_cell_length_b     4.85819
_cell_length_c     6.68665
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99822
_cell_angle_gamma  90.26575
_cell_volume       157.88670
_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 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50001 0.50001 0.75948 1.00000
  Sc2 Sc 0.49999 0.49999 0.24052 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19292 0.80614 0.20973 1.00000
  O2 O 0.71108 0.71194 0.00002 1.00000
  O3 O 0.80710 0.19387 0.20974 1.00000
  O4 O 0.80708 0.19386 0.79027 1.00000
  O5 O 0.28892 0.28806 0.99998 1.00000
  O6 O 0.19290 0.80613 0.79026 1.00000
  O7 O 0.67264 0.67384 0.49999 1.00000
  O8 O 0.32736 0.32616 0.50001 1.00000
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