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AcCoGe3

Alexandria ALEX

Alex-ID: agm017003460 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcCoGe3
Alex-ID
agm017003460
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
200.14
ų
Cell a
5.8235
Å
Cell b
5.8235
Å
Cell c
6.3878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCoGe3
Ac
2.00 · 20.0%
Co
2.00 · 20.0%
Ge
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-0.5311
eV/atom
Corrected total energy
-55.4798
eV
Raw total energy
-55.4798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0402
eV
DOS at Fermi level
5.1364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4824_spg63

Decomposition

AcCoGe3

Computed at

2024-08-25 20:37:18.709908

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: agm017003460).

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 agm017003460
data_agm017003460
_cell_length_a     5.82348
_cell_length_b     5.82348
_cell_length_c     6.38776
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.49815
_cell_volume       200.14055
_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 0.22906 0.77094 0.25000 1.00000
  Ac2 Ac 0.77094 0.22906 0.75000 1.00000
  Co1 Co 0.38415 0.61585 0.75000 1.00000
  Co2 Co 0.61585 0.38415 0.25000 1.00000
  Ge1 Ge 0.14099 0.85901 0.75000 1.00000
  Ge2 Ge 0.85901 0.14099 0.25000 1.00000
  Ge3 Ge 0.28740 0.28740 0.00000 1.00000
  Ge4 Ge 0.28740 0.28740 0.50000 1.00000
  Ge5 Ge 0.71260 0.71260 0.50000 1.00000
  Ge6 Ge 0.71260 0.71260 0.00000 1.00000
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