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Ac4Ga2N

Alexandria ALEX

Alex-ID: agm005996678 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Ga2N
Alex-ID
agm005996678
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.03
ų
Cell a
4.1167
Å
Cell b
7.0579
Å
Cell c
7.9215
Å
α angle
75.86
°
β angle
74.94
°
γ angle
73.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Ga2N
Ac
4.00 · 57.1%
Ga
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.6258
eV/atom
Corrected total energy
-34.8256
eV
Raw total energy
-34.8256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2733_spg12

Decomposition

Ac5Ga3 AcGa AcN

Computed at

2023-10-14 06:08:55

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: agm005996678).

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 agm005996678
data_agm005996678
_cell_length_a     4.11673
_cell_length_b     7.05792
_cell_length_c     7.92150
_cell_angle_alpha  75.85860
_cell_angle_beta   74.93912
_cell_angle_gamma  73.04389
_cell_volume       209.02689
_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 0.08170 0.17650 0.66011 1.00000
  Ac2 Ac 0.91830 0.82350 0.33989 1.00000
  Ac3 Ac 0.34359 0.24080 0.07203 1.00000
  Ac4 Ac 0.65641 0.75920 0.92797 1.00000
  Ga1 Ga 0.38566 0.57077 0.65791 1.00000
  Ga2 Ga 0.61434 0.42923 0.34209 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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