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AcGaF

Alexandria ALEX

Alex-ID: agm005702136 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcGaF
Alex-ID
agm005702136
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
136.80
ų
Cell a
4.1108
Å
Cell b
4.3051
Å
Cell c
7.9984
Å
α angle
90.00
°
β angle
104.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGaF
Ac
2.00 · 33.3%
Ga
2.00 · 33.3%
F
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-2.2564
eV/atom
Corrected total energy
-30.6548
eV
Raw total energy
-30.6548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
3.2580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1943_spg63

Decomposition

Ac2Ga3 AcF3

Computed at

2023-06-17 08:22:33.190255

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: agm005702136).

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 agm005702136
data_agm005702136
_cell_length_a     4.11081
_cell_length_b     4.30511
_cell_length_c     7.99843
_cell_angle_alpha  89.99868
_cell_angle_beta   104.89113
_cell_angle_gamma  90.00021
_cell_volume       136.79795
_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 0.25738 0.11548 0.97742 1.00000
  Ac2 Ac 0.97272 0.61549 0.40822 1.00000
  Ga1 Ga 0.65891 0.61550 0.78039 1.00000
  Ga2 Ga 0.57116 0.11550 0.60524 1.00000
  F1 F 0.36834 0.61545 0.19941 1.00000
  F2 F 0.86179 0.11546 0.18623 1.00000
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