导航

HEAS Data Platform · 材料科学计算数据库

Ac8Zn2Ni

Alexandria ALEX

Alex-ID: agm003530378 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac8Zn2Ni
Alex-ID
agm003530378
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
390.73
ų
晶胞参数 a
5.5039
Å
晶胞参数 b
7.4036
Å
晶胞参数 c
10.1396
Å
α 角
100.31
°
β 角
105.75
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac8Zn2Ni
Ac
8.00 · 72.7%
Zn
2.00 · 18.2%
Ni
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0846
eV/atom
形成能
-0.0570
eV/atom
校正后总能量
-41.8347
eV
原始总能量
-41.8347
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
11.8023
总磁矩
0.0005
μB

其他信息

原型 ID

AB2C8_277_spg12

分解产物

Ac4Zn Ac2Ni AcZn

计算时间

2022-03-16 04:05:17.908468

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: agm003530378).

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 agm003530378
data_agm003530378
_cell_length_a     5.50389
_cell_length_b     7.40358
_cell_length_c     10.13956
_cell_angle_alpha  100.31151
_cell_angle_beta   105.74800
_cell_angle_gamma  90.00000
_cell_volume       390.72533
_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
  Ac1 Ac 0.40997 0.55558 0.81994 1.00000
  Ac2 Ac 0.65285 0.96727 0.30570 1.00000
  Ac3 Ac 0.79400 0.67763 0.58800 1.00000
  Ac4 Ac 0.97535 0.22057 0.95069 1.00000
  Ac5 Ac 0.20600 0.32237 0.41200 1.00000
  Ac6 Ac 0.34715 0.03273 0.69430 1.00000
  Ac7 Ac 0.59003 0.44442 0.18006 1.00000
  Ac8 Ac 0.02465 0.77943 0.04931 1.00000
  Zn1 Zn 0.80831 0.25154 0.61661 1.00000
  Zn2 Zn 0.19169 0.74846 0.38339 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
获取直接链接