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Ac4GeC

Alexandria ALEX

Alex-ID: agm003733362 · Space group: Cmcm (#63)

Basic Information

Formula
Ac4GeC
Alex-ID
agm003733362
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
427.96
ų
Cell a
6.4902
Å
Cell b
8.0271
Å
Cell c
10.4531
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4GeC
Ac
8.00 · 66.7%
Ge
2.00 · 16.7%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1414
eV/atom
Formation energy
-0.1535
eV/atom
Corrected total energy
-62.3918
eV
Raw total energy
-62.3918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
5.0433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1132_spg11

Decomposition

Ac4Ge3 Ac AcC2

Computed at

2022-04-18 08:03:57.727388

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: agm003733362).

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 agm003733362
data_agm003733362
_cell_length_a     6.49024
_cell_length_b     8.02711
_cell_length_c     10.45309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.20110
_cell_volume       427.95891
_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 0.59019 0.71850 0.75000 1.00000
  Ac2 Ac 0.40981 0.28150 0.25000 1.00000
  Ac3 Ac 0.40861 0.12794 0.75000 1.00000
  Ac4 Ac 0.59139 0.87206 0.25000 1.00000
  Ac5 Ac 0.00068 0.73450 0.04476 1.00000
  Ac6 Ac 0.99932 0.26550 0.54476 1.00000
  Ac7 Ac 0.00068 0.73450 0.45524 1.00000
  Ac8 Ac 0.99932 0.26550 0.95524 1.00000
  Ge1 Ge 0.99959 0.58520 0.75000 1.00000
  Ge2 Ge 0.00041 0.41480 0.25000 1.00000
  C1 C 0.99929 0.09611 0.75000 1.00000
  C2 C 0.00071 0.90389 0.25000 1.00000
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