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Al3Cr3Ge2

Alexandria ALEX

Alex-ID: agm009943363 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Al3Cr3Ge2
Alex-ID
agm009943363
元素数
3
位点数
32
空间群
Pnma (#62)
晶系
orthorhombic
体积
454.78
ų
晶胞参数 a
4.8500
Å
晶胞参数 b
6.1525
Å
晶胞参数 c
15.2410
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
Al3Cr3Ge2
Al
12.00 · 37.5%
Cr
12.00 · 37.5%
Ge
8.00 · 25.0%

能量与稳定性

凸包上方能量
0.1491
eV/atom
形成能
0.0257
eV/atom
校正后总能量
-196.5433
eV
原始总能量
-196.5433
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
20.0833
总磁矩
0.0030
μB

其他信息

原型 ID

A2B3C3_1499_spg11

分解产物

AlCrGe Al3Cr Cr3Ge

计算时间

2024-06-24 11:54:39.328806

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: agm009943363).

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 agm009943363
data_agm009943363
_cell_length_a     4.84995
_cell_length_b     6.15252
_cell_length_c     15.24097
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       454.78161
_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
  Al1 Al 0.87040 0.80567 0.25000 1.00000
  Al2 Al 0.37040 0.69433 0.75000 1.00000
  Al3 Al 0.12960 0.19433 0.75000 1.00000
  Al4 Al 0.62960 0.30567 0.25000 1.00000
  Al5 Al 0.12938 0.81609 0.47500 1.00000
  Al6 Al 0.62938 0.68391 0.52500 1.00000
  Al7 Al 0.87062 0.18391 0.97500 1.00000
  Al8 Al 0.37062 0.31609 0.02500 1.00000
  Al9 Al 0.87062 0.18391 0.52500 1.00000
  Al10 Al 0.37062 0.31609 0.47500 1.00000
  Al11 Al 0.12938 0.81609 0.02500 1.00000
  Al12 Al 0.62938 0.68391 0.97500 1.00000
  Cr1 Cr 0.60600 0.98944 0.39322 1.00000
  Cr2 Cr 0.10600 0.51056 0.60678 1.00000
  Cr3 Cr 0.39400 0.01056 0.89322 1.00000
  Cr4 Cr 0.89400 0.48944 0.10678 1.00000
  Cr5 Cr 0.39400 0.01056 0.60678 1.00000
  Cr6 Cr 0.89400 0.48944 0.39322 1.00000
  Cr7 Cr 0.60600 0.98944 0.10678 1.00000
  Cr8 Cr 0.10600 0.51056 0.89322 1.00000
  Cr9 Cr 0.38559 0.95199 0.25000 1.00000
  Cr10 Cr 0.88559 0.54801 0.75000 1.00000
  Cr11 Cr 0.61441 0.04801 0.75000 1.00000
  Cr12 Cr 0.11441 0.45199 0.25000 1.00000
  Ge1 Ge 0.42053 0.62511 0.35391 1.00000
  Ge2 Ge 0.92053 0.87489 0.64609 1.00000
  Ge3 Ge 0.57947 0.37489 0.85391 1.00000
  Ge4 Ge 0.07947 0.12511 0.14609 1.00000
  Ge5 Ge 0.57947 0.37489 0.64609 1.00000
  Ge6 Ge 0.07947 0.12511 0.35391 1.00000
  Ge7 Ge 0.42053 0.62511 0.14609 1.00000
  Ge8 Ge 0.92053 0.87489 0.85391 1.00000
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