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AcPmGaN3

Alexandria ALEX

Alex-ID: agm005042012 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
AcPmGaN3
Alex-ID
agm005042012
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
214.15
ų
晶胞参数 a
3.6033
Å
晶胞参数 b
7.7608
Å
晶胞参数 c
7.7518
Å
α 角
98.92
°
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
AcPmGaN3
Ac
2.00 · 16.7%
Pm
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
0.1307
eV/atom
形成能
-1.0665
eV/atom
校正后总能量
-84.2893
eV
原始总能量
-84.2893
eV

电子结构

间接带隙
0.9937
eV
直接带隙
0.9937
eV
费米能级态密度
-0.0289
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_393_spg11

分解产物

Ac2GaN3 PmN GaN

计算时间

2022-07-08 15:10:29.480158

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: agm005042012).

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 agm005042012
data_agm005042012
_cell_length_a     3.60326
_cell_length_b     7.76082
_cell_length_c     7.75184
_cell_angle_alpha  98.91867
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.15367
_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 0.17991 0.18999 1.00000
  Ac2 Ac 0.75000 0.82009 0.81001 1.00000
  Pm1 Pm 0.25000 0.63859 0.16364 1.00000
  Pm2 Pm 0.75000 0.36141 0.83636 1.00000
  Ga1 Ga 0.25000 0.09491 0.60927 1.00000
  Ga2 Ga 0.75000 0.90509 0.39073 1.00000
  N1 N 0.75000 0.86927 0.14042 1.00000
  N2 N 0.25000 0.13073 0.85958 1.00000
  N3 N 0.25000 0.84400 0.49415 1.00000
  N4 N 0.75000 0.15600 0.50585 1.00000
  N5 N 0.75000 0.40646 0.14186 1.00000
  N6 N 0.25000 0.59354 0.85814 1.00000
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