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SmB5O9

Alexandria ALEX

Alex-ID: agm024116240 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
SmB5O9
Alex-ID
agm024116240
元素数
3
位点数
60
空间群
P2_1/c (#14)
晶系
monoclinic
体积
590.64
ų
晶胞参数 a
11.6606
Å
晶胞参数 b
6.4220
Å
晶胞参数 c
8.1815
Å
α 角
74.59
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
SmB5O9
Sm
4.00 · 6.7%
B
20.00 · 33.3%
O
36.00 · 60.0%

能量与稳定性

凸包上方能量
0.0020
eV/atom
形成能
-3.0565
eV/atom
校正后总能量
-514.3288
eV
原始总能量
-489.0463
eV

电子结构

间接带隙
5.3955
eV
直接带隙
5.4563
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C9_10_spg14

分解产物

Sm(BO2)3 B2O3

计算时间

2024-10-03 00:20:03.412735

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: agm024116240).

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 agm024116240
data_agm024116240
_cell_length_a     11.66057
_cell_length_b     6.42201
_cell_length_c     8.18147
_cell_angle_alpha  74.59106
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       590.64103
_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 0.67441 0.74791 0.13492 1.00000
  Sm2 Sm 0.17441 0.25209 0.36508 1.00000
  Sm3 Sm 0.32559 0.25209 0.86508 1.00000
  Sm4 Sm 0.82559 0.74791 0.63492 1.00000
  B1 B 0.25037 0.72705 0.33254 1.00000
  B2 B 0.75037 0.27295 0.16746 1.00000
  B3 B 0.74963 0.27295 0.66746 1.00000
  B4 B 0.24963 0.72705 0.83254 1.00000
  B5 B 0.62831 0.30955 0.90919 1.00000
  B6 B 0.12831 0.69045 0.59081 1.00000
  B7 B 0.40376 0.98641 0.22297 1.00000
  B8 B 0.90376 0.01359 0.27703 1.00000
  B9 B 0.59624 0.01359 0.77703 1.00000
  B10 B 0.09624 0.98641 0.72297 1.00000
  B11 B 0.94010 0.78919 0.94888 1.00000
  B12 B 0.44010 0.21081 0.55112 1.00000
  B13 B 0.05990 0.21081 0.05112 1.00000
  B14 B 0.55990 0.78919 0.44888 1.00000
  B15 B 0.46618 0.35790 0.24478 1.00000
  B16 B 0.96618 0.64210 0.25522 1.00000
  B17 B 0.53382 0.64210 0.75522 1.00000
  B18 B 0.03382 0.35790 0.74478 1.00000
  B19 B 0.37169 0.69045 0.09081 1.00000
  B20 B 0.87169 0.30955 0.40919 1.00000
  O1 O 0.47987 0.57363 0.15960 1.00000
  O2 O 0.17351 0.25935 0.05644 1.00000
  O3 O 0.32649 0.25935 0.55644 1.00000
  O4 O 0.82649 0.74065 0.94356 1.00000
  O5 O 0.99185 0.28176 0.90766 1.00000
  O6 O 0.49185 0.71824 0.59234 1.00000
  O7 O 0.00815 0.71824 0.09234 1.00000
  O8 O 0.67351 0.74065 0.44356 1.00000
  O9 O 0.19762 0.91777 0.83735 1.00000
  O10 O 0.69762 0.08223 0.66265 1.00000
  O11 O 0.97987 0.42637 0.34040 1.00000
  O12 O 0.30238 0.91777 0.33735 1.00000
  O13 O 0.33918 0.63573 0.93518 1.00000
  O14 O 0.83918 0.36427 0.56482 1.00000
  O15 O 0.66082 0.36427 0.06482 1.00000
  O16 O 0.16082 0.63573 0.43518 1.00000
  O17 O 0.21904 0.60709 0.72236 1.00000
  O18 O 0.71904 0.39291 0.77764 1.00000
  O19 O 0.78096 0.39291 0.27764 1.00000
  O20 O 0.28096 0.60709 0.22236 1.00000
  O21 O 0.52013 0.42637 0.84040 1.00000
  O22 O 0.02013 0.57363 0.65960 1.00000
  O23 O 0.40403 0.22606 0.16940 1.00000
  O24 O 0.90403 0.77394 0.33060 1.00000
  O25 O 0.59597 0.77394 0.83060 1.00000
  O26 O 0.80238 0.08223 0.16265 1.00000
  O27 O 0.51402 0.90274 0.29546 1.00000
  O28 O 0.01402 0.09726 0.20454 1.00000
  O29 O 0.48598 0.09726 0.70454 1.00000
  O30 O 0.98598 0.90274 0.79546 1.00000
  O31 O 0.38525 0.92190 0.06541 1.00000
  O32 O 0.88525 0.07810 0.43459 1.00000
  O33 O 0.61475 0.07810 0.93459 1.00000
  O34 O 0.11475 0.92190 0.56541 1.00000
  O35 O 0.50815 0.28176 0.40766 1.00000
  O36 O 0.09597 0.22606 0.66940 1.00000
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