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Al4CrGe

Alexandria ALEX

Alex-ID: agm003754255 · Space group: P222 (#16)

Alexandria Database API

Basic Information

Formula
Al4CrGe
Alex-ID
agm003754255
Elements
3
Sites
12
Space group
P222 (#16)
Crystal system
orthorhombic
Volume
212.80
ų
Cell a
5.0998
Å
Cell b
4.8687
Å
Cell c
8.5703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4CrGe
Al
8.00 · 66.7%
Cr
2.00 · 16.7%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3207
eV/atom
Formation energy
0.2091
eV/atom
Corrected total energy
-55.9364
eV
Raw total energy
-55.9364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
3.8229
Total magnetisation
1.0763
μB

Additional Information

Prototype ID

ABC4_1163_spg16

Decomposition

Al45Cr7 Al3Cr Ge

Computed at

2022-04-18 05:42:58.520078

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003754255).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm003754255
data_agm003754255
_cell_length_a     5.09984
_cell_length_b     4.86874
_cell_length_c     8.57026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.79802
_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 0.36665 0.25852 0.16513 1.00000
  Al2 Al 0.36665 0.74148 0.83487 1.00000
  Al3 Al 0.63335 0.25852 0.83487 1.00000
  Al4 Al 0.63335 0.74148 0.16513 1.00000
  Al5 Al 0.84515 0.72329 0.72257 1.00000
  Al6 Al 0.84515 0.27671 0.27743 1.00000
  Al7 Al 0.15485 0.72329 0.27743 1.00000
  Al8 Al 0.15485 0.27671 0.72257 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.50000 1.00000
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