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ZrScB

Alexandria ALEX

Alex-ID: agm002017759 · 空间群: C2/m (#12)

基础信息

化学式
ZrScB
Alex-ID
agm002017759
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
203.63
ų
晶胞参数 a
5.1683
Å
晶胞参数 b
3.2083
Å
晶胞参数 c
12.5176
Å
α 角
90.00
°
β 角
101.16
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrScB
Sc
4.00 · 33.3%
B
4.00 · 33.3%
Zr
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1264
eV/atom
形成能
-0.3818
eV/atom
校正后总能量
-90.8102
eV
原始总能量
-90.8102
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
9.4345
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC_2907_spg8

分解产物

ZrSc2 ZrB2

计算时间

2021-09-28 09:49:07

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: agm002017759).

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 agm002017759
data_agm002017759
_cell_length_a     5.16827
_cell_length_b     3.20830
_cell_length_c     12.51763
_cell_angle_alpha  90.00000
_cell_angle_beta   101.16192
_cell_angle_gamma  90.00000
_cell_volume       203.63346
_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 0.70742 0.00000 0.42153 1.00000
  Sc2 Sc 0.29258 0.00000 0.57847 1.00000
  Sc3 Sc 0.70742 0.50000 0.92153 1.00000
  Sc4 Sc 0.29258 0.50000 0.07847 1.00000
  B1 B 0.41673 0.00000 0.23580 1.00000
  B2 B 0.58327 0.00000 0.76420 1.00000
  B3 B 0.41673 0.50000 0.73580 1.00000
  B4 B 0.58327 0.50000 0.26420 1.00000
  Zr1 Zr 0.83039 0.00000 0.15839 1.00000
  Zr2 Zr 0.16961 0.00000 0.84161 1.00000
  Zr3 Zr 0.83039 0.50000 0.65839 1.00000
  Zr4 Zr 0.16961 0.50000 0.34161 1.00000
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