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Ac2GaI

Alexandria ALEX

Alex-ID: agm005748321 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac2GaI
Alex-ID
agm005748321
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
301.01
ų
Cell a
4.3428
Å
Cell b
8.1386
Å
Cell c
9.4388
Å
α angle
115.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2GaI
Ac
4.00 · 50.0%
Ga
2.00 · 25.0%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
-0.6821
eV/atom
Corrected total energy
-31.0495
eV
Raw total energy
-31.0495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
5.7433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_961_spg11

Decomposition

Ac5Ga3 AcGa Ac3GaI3

Computed at

2023-07-12 02:09:00.753407

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: agm005748321).

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 agm005748321
data_agm005748321
_cell_length_a     4.34285
_cell_length_b     8.13856
_cell_length_c     9.43878
_cell_angle_alpha  115.53870
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.01398
_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 0.25000 0.34344 0.20588 1.00000
  Ac2 Ac 0.75000 0.65656 0.79412 1.00000
  Ac3 Ac 0.75000 0.13756 0.79412 1.00000
  Ac4 Ac 0.25000 0.86244 0.20588 1.00000
  Ga1 Ga 0.75000 0.54577 0.09155 1.00000
  Ga2 Ga 0.25000 0.45423 0.90845 1.00000
  I1 I 0.25000 0.77342 0.54683 1.00000
  I2 I 0.75000 0.22658 0.45317 1.00000
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