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Ac2GaN

Alexandria ALEX

Alex-ID: agm005806550 · Space group: Cccm (#66)

Basic Information

Formula
Ac2GaN
Alex-ID
agm005806550
Elements
3
Sites
8
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
247.73
ų
Cell a
5.7361
Å
Cell b
6.1775
Å
Cell c
7.5573
Å
α angle
90.03
°
β angle
112.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2GaN
Ac
4.00 · 50.0%
Ga
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
-0.7769
eV/atom
Corrected total energy
-44.6123
eV
Raw total energy
-44.6123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0390
eV
DOS at Fermi level
6.7791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1157_spg66

Decomposition

AcGa AcN

Computed at

2023-07-13 04:29:11.252617

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: agm005806550).

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 agm005806550
data_agm005806550
_cell_length_a     5.73607
_cell_length_b     6.17746
_cell_length_c     7.55728
_cell_angle_alpha  90.03105
_cell_angle_beta   112.31928
_cell_angle_gamma  89.99964
_cell_volume       247.72514
_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 0.25668 0.12143 0.65901 1.00000
  Ac2 Ac 0.05128 0.62105 0.24826 1.00000
  Ac3 Ac 0.67477 0.62143 0.65905 1.00000
  Ac4 Ac 0.46945 0.12105 0.24832 1.00000
  Ga1 Ga 0.86308 0.12128 0.95344 1.00000
  Ga2 Ga 0.36279 0.62126 0.95347 1.00000
  N1 N 0.36294 0.87116 0.45362 1.00000
  N2 N 0.36308 0.37133 0.45361 1.00000
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