导航

HEAS Data Platform · 材料科学计算数据库

Ba(NiB)2

Alexandria ALEX

Alex-ID: agm005242572 · 空间群: P-1 (#2)

基础信息

化学式
Ba(NiB)2
Alex-ID
agm005242572
元素数
3
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
316.02
ų
晶胞参数 a
3.9226
Å
晶胞参数 b
9.0997
Å
晶胞参数 c
10.3711
Å
α 角
58.85
°
β 角
91.13
°
γ 角
87.24
°

组成

元素组成(原子分数)
组成信息
化学式
Ba(NiB)2
Ba
4.00 · 20.0%
Ni
8.00 · 40.0%
B
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.1591
eV/atom
形成能
-0.1326
eV/atom
校正后总能量
-110.0328
eV
原始总能量
-110.0328
eV

电子结构

间接带隙
0.0357
eV
直接带隙
0.1379
eV
费米能级态密度
5.9862
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_5793_spg2

分解产物

Ba(Ni2B)6 Ba BaB6

计算时间

2024-10-04 00:36:07

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: agm005242572).

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 agm005242572
data_agm005242572
_cell_length_a     3.92256
_cell_length_b     9.09972
_cell_length_c     10.37105
_cell_angle_alpha  58.85439
_cell_angle_beta   91.13482
_cell_angle_gamma  87.23761
_cell_volume       316.02474
_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
  Ba1 Ba 0.30364 0.69903 0.32382 1.00000
  Ba2 Ba 0.69656 0.30092 0.67621 1.00000
  Ba3 Ba 0.26875 0.84823 0.83116 1.00000
  Ba4 Ba 0.73151 0.15176 0.16887 1.00000
  Ni1 Ni 0.76376 0.90694 0.04029 1.00000
  Ni2 Ni 0.23668 0.09301 0.95977 1.00000
  Ni3 Ni 0.12374 0.58905 0.70454 1.00000
  Ni4 Ni 0.87602 0.41092 0.29544 1.00000
  Ni5 Ni 0.63114 0.50406 0.87324 1.00000
  Ni6 Ni 0.36865 0.49593 0.12672 1.00000
  Ni7 Ni 0.12582 0.12643 0.47477 1.00000
  Ni8 Ni 0.87412 0.87360 0.52528 1.00000
  B1 B 0.62495 0.10005 0.47604 1.00000
  B2 B 0.37500 0.90004 0.52395 1.00000
  B3 B 0.13438 0.46517 0.95757 1.00000
  B4 B 0.86540 0.53486 0.04236 1.00000
  B5 B 0.40976 0.31704 0.35666 1.00000
  B6 B 0.58998 0.68301 0.64329 1.00000
  B7 B 0.19744 0.34128 0.88635 1.00000
  B8 B 0.80270 0.65868 0.11366 1.00000
获取直接链接