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Ac3ScGe4

Alexandria ALEX

Alex-ID: agm003555331 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
Ac3ScGe4
Alex-ID
agm003555331
元素数
3
位点数
16
空间群
Pmmn (#59)
晶系
orthorhombic
体积
465.15
ų
晶胞参数 a
6.1249
Å
晶胞参数 b
6.3156
Å
晶胞参数 c
12.0249
Å
α 角
90.00
°
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
Ac3ScGe4
Ac
6.00 · 37.5%
Sc
2.00 · 12.5%
Ge
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2295
eV/atom
形成能
-0.5076
eV/atom
校正后总能量
-82.3749
eV
原始总能量
-82.3749
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0147
eV
费米能级态密度
9.9536
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_476_spg59

分解产物

ScGe AcGe

计算时间

2022-03-23 02:15:50.582354

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: agm003555331).

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 agm003555331
data_agm003555331
_cell_length_a     6.12486
_cell_length_b     6.31557
_cell_length_c     12.02485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       465.14526
_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 0.56608 0.92361 0.00000 1.00000
  Ac2 Ac 0.06344 0.69948 0.25228 1.00000
  Ac3 Ac 0.56344 0.30052 0.24772 1.00000
  Ac4 Ac 0.06608 0.07639 0.50000 1.00000
  Ac5 Ac 0.56344 0.30052 0.75228 1.00000
  Ac6 Ac 0.06344 0.69948 0.74772 1.00000
  Sc1 Sc 0.06480 0.43546 0.00000 1.00000
  Sc2 Sc 0.56480 0.56454 0.50000 1.00000
  Ge1 Ge 0.06602 0.91793 0.00000 1.00000
  Ge2 Ge 0.56479 0.44461 0.00000 1.00000
  Ge3 Ge 0.06334 0.17784 0.18112 1.00000
  Ge4 Ge 0.56334 0.82216 0.31888 1.00000
  Ge5 Ge 0.06479 0.55539 0.50000 1.00000
  Ge6 Ge 0.56602 0.08207 0.50000 1.00000
  Ge7 Ge 0.56334 0.82216 0.68112 1.00000
  Ge8 Ge 0.06334 0.17784 0.81888 1.00000
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