导航

HEAS Data Platform · 材料科学计算数据库

Sm2Mn(BO3)2

Alexandria ALEX

Alex-ID: agm002256807 · 空间群: C2/m (#12)

基础信息

化学式
Sm2Mn(BO3)2
Alex-ID
agm002256807
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
123.00
ų
晶胞参数 a
5.0195
Å
晶胞参数 b
5.0987
Å
晶胞参数 c
6.4326
Å
α 角
116.53
°
β 角
90.00
°
γ 角
119.49
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Mn(BO3)2
B
2.00 · 18.2%
Mn
1.00 · 9.1%
O
6.00 · 54.5%
Sm
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.3367
eV/atom
形成能
-2.8495
eV/atom
校正后总能量
-93.0657
eV
原始总能量
-87.1711
eV

电子结构

间接带隙
0.5556
eV
直接带隙
0.6303
eV
费米能级态密度
-0.0270
总磁矩
4.9998
μB

其他信息

原型 ID

AB2C2D6_0_spg12

分解产物

SmBO3 Mn

计算时间

2019-01-10 05:19:22

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: agm002256807).

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 agm002256807
data_agm002256807
_cell_length_a     5.01950
_cell_length_b     5.09869
_cell_length_c     6.43259
_cell_angle_alpha  116.52919
_cell_angle_beta   89.99955
_cell_angle_gamma  119.48833
_cell_volume       122.99838
_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
  B1 B 0.96100 0.92199 0.71634 1.00000
  B2 B 0.03900 0.07801 0.28366 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  O1 O 0.77576 0.55152 0.62815 1.00000
  O2 O 0.18904 0.89244 0.17373 1.00000
  O3 O 0.29660 0.10756 0.82627 1.00000
  O4 O 0.81096 0.10756 0.82627 1.00000
  O5 O 0.70340 0.89244 0.17373 1.00000
  O6 O 0.22424 0.44848 0.37185 1.00000
  Sm1 Sm 0.70976 0.41952 0.20520 1.00000
  Sm2 Sm 0.29024 0.58048 0.79480 1.00000
获取直接链接