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CdGa4O7

Alexandria ALEX

Alex-ID: agm006044950 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
CdGa4O7
Alex-ID
agm006044950
Elements
3
Sites
24
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
396.83
ų
Cell a
5.2616
Å
Cell b
5.5835
Å
Cell c
13.5075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdGa4O7
Cd
2.00 · 8.3%
Ga
8.00 · 33.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-2.0424
eV/atom
Corrected total energy
-144.5153
eV
Raw total energy
-134.6832
eV

Electronic Structure

Indirect band gap
1.7170
eV
Direct band gap
1.7466
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2460
μB

Additional Information

Prototype ID

AB4C7_194_spg31

Decomposition

Cd(GaO2)2 Ga2O3

Computed at

2023-08-14 11:05:20.460578

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: agm006044950).

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 agm006044950
data_agm006044950
_cell_length_a     5.26156
_cell_length_b     5.58353
_cell_length_c     13.50752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       396.82555
_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
  Cd1 Cd 0.90864 0.84726 0.50000 1.00000
  Cd2 Cd 0.40864 0.15274 0.00000 1.00000
  Ga1 Ga 0.56667 0.66616 0.87648 1.00000
  Ga2 Ga 0.04696 0.83213 0.24788 1.00000
  Ga3 Ga 0.54696 0.16787 0.25212 1.00000
  Ga4 Ga 0.06667 0.33384 0.62352 1.00000
  Ga5 Ga 0.06667 0.33384 0.37648 1.00000
  Ga6 Ga 0.56667 0.66616 0.12352 1.00000
  Ga7 Ga 0.04696 0.83213 0.75212 1.00000
  Ga8 Ga 0.54696 0.16787 0.74788 1.00000
  O1 O 0.90313 0.72025 0.13703 1.00000
  O2 O 0.40313 0.27975 0.36297 1.00000
  O3 O 0.48401 0.34293 0.86415 1.00000
  O4 O 0.98401 0.65707 0.63585 1.00000
  O5 O 0.98401 0.65707 0.36415 1.00000
  O6 O 0.48401 0.34293 0.13585 1.00000
  O7 O 0.39731 0.86693 0.78191 1.00000
  O8 O 0.89731 0.13307 0.71809 1.00000
  O9 O 0.89731 0.13307 0.28191 1.00000
  O10 O 0.39731 0.86693 0.21809 1.00000
  O11 O 0.45003 0.76979 0.00000 1.00000
  O12 O 0.95003 0.23021 0.50000 1.00000
  O13 O 0.90313 0.72025 0.86297 1.00000
  O14 O 0.40313 0.27975 0.63703 1.00000
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