导航

HEAS Data Platform · 材料科学计算数据库

AcErGaN3

Alexandria ALEX

Alex-ID: agm005042011 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
AcErGaN3
Alex-ID
agm005042011
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
202.17
ų
晶胞参数 a
3.5212
Å
晶胞参数 b
7.5326
Å
晶胞参数 c
7.7636
Å
α 角
100.94
°
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
AcErGaN3
Ac
2.00 · 16.7%
Er
2.00 · 16.7%
Ga
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1596
eV/atom
形成能
-1.1536
eV/atom
校正后总能量
-84.9595
eV
原始总能量
-84.9595
eV

电子结构

间接带隙
1.1592
eV
直接带隙
1.1592
eV
费米能级态密度
-0.0016
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_375_spg11

分解产物

Ac2GaN3 ErN GaN

计算时间

2022-07-08 15:50:12.737076

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: agm005042011).

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 agm005042011
data_agm005042011
_cell_length_a     3.52118
_cell_length_b     7.53265
_cell_length_c     7.76355
_cell_angle_alpha  100.94476
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.17325
_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 0.25000 0.19030 0.20009 1.00000
  Ac2 Ac 0.75000 0.80970 0.79991 1.00000
  Er1 Er 0.25000 0.64452 0.14879 1.00000
  Er2 Er 0.75000 0.35548 0.85121 1.00000
  Ga1 Ga 0.25000 0.10126 0.61090 1.00000
  Ga2 Ga 0.75000 0.89874 0.38910 1.00000
  N1 N 0.75000 0.86561 0.13815 1.00000
  N2 N 0.25000 0.13439 0.86185 1.00000
  N3 N 0.25000 0.83488 0.49192 1.00000
  N4 N 0.75000 0.16512 0.50808 1.00000
  N5 N 0.75000 0.42102 0.14541 1.00000
  N6 N 0.25000 0.57898 0.85459 1.00000
获取直接链接