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Sc2B2H7

Alexandria ALEX

Alex-ID: agm006344155 · 空间群: P-1 (#2)

基础信息

化学式
Sc2B2H7
Alex-ID
agm006344155
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
98.31
ų
晶胞参数 a
3.4034
Å
晶胞参数 b
6.0087
Å
晶胞参数 c
5.6036
Å
α 角
114.33
°
β 角
72.72
°
γ 角
105.50
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2B2H7
Sc
2.00 · 18.2%
B
2.00 · 18.2%
H
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1406
eV/atom
形成能
-0.3980
eV/atom
校正后总能量
-53.0744
eV
原始总能量
-53.0744
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.9323
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_1685_spg2

分解产物

ScB2 Sc(BH4)3 ScH2

计算时间

2024-02-24 16:34:49

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: agm006344155).

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 agm006344155
data_agm006344155
_cell_length_a     3.40337
_cell_length_b     6.00870
_cell_length_c     5.60360
_cell_angle_alpha  114.33405
_cell_angle_beta   72.71939
_cell_angle_gamma  105.49697
_cell_volume       98.30882
_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
  Sc1 Sc 0.60591 0.80766 0.11650 1.00000
  Sc2 Sc 0.39409 0.19234 0.88350 1.00000
  B1 B 0.07116 0.49261 0.84414 1.00000
  B2 B 0.92884 0.50739 0.15586 1.00000
  H1 H 0.13404 0.66805 0.77108 1.00000
  H2 H 0.18695 0.01382 0.15157 1.00000
  H3 H 0.86596 0.33195 0.22892 1.00000
  H4 H 0.81305 0.98618 0.84843 1.00000
  H5 H 0.50000 0.00000 0.50000 1.00000
  H6 H 0.89080 0.70099 0.35090 1.00000
  H7 H 0.10920 0.29901 0.64910 1.00000
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