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CaNdGa3O7

Alexandria ALEX

Alex-ID: agm003229873 · Space group: Cmm2 (#35)

Alexandria Database API

Basic Information

Formula
CaNdGa3O7
Alex-ID
agm003229873
Elements
4
Sites
24
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
337.45
ų
Cell a
7.9859
Å
Cell b
7.9859
Å
Cell c
5.2915
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNdGa3O7
Ca
2.00 · 8.3%
Nd
2.00 · 8.3%
Ga
6.00 · 25.0%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-2.8179
eV/atom
Corrected total energy
-168.7700
eV
Raw total energy
-158.9380
eV

Electronic Structure

Indirect band gap
3.2165
eV
Direct band gap
3.2165
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3D7_2_spg35

Decomposition

Nd3Ga5O12 Ca3Ga4O9

Computed at

2021-12-11 09:20:52.970686

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: agm003229873).

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 agm003229873
data_agm003229873
_cell_length_a     7.98595
_cell_length_b     7.98595
_cell_length_c     5.29155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.63236
_cell_volume       337.44992
_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
  Ca1 Ca 0.65912 0.65912 0.47890 1.00000
  Ca2 Ca 0.34088 0.34088 0.47890 1.00000
  Nd1 Nd 0.83805 0.16195 0.51148 1.00000
  Nd2 Nd 0.16195 0.83805 0.51148 1.00000
  Ga1 Ga 0.50000 0.00000 0.00646 1.00000
  Ga2 Ga 0.00000 0.50000 0.00646 1.00000
  Ga3 Ga 0.85372 0.85372 0.03338 1.00000
  Ga4 Ga 0.64252 0.35748 0.96227 1.00000
  Ga5 Ga 0.14628 0.14628 0.03338 1.00000
  Ga6 Ga 0.35748 0.64252 0.96227 1.00000
  O1 O 0.86543 0.86543 0.69021 1.00000
  O2 O 0.64426 0.35574 0.30531 1.00000
  O3 O 0.13457 0.13457 0.69021 1.00000
  O4 O 0.35574 0.64426 0.30531 1.00000
  O5 O 0.66178 0.91090 0.21543 1.00000
  O6 O 0.84451 0.40182 0.79139 1.00000
  O7 O 0.33822 0.08910 0.21543 1.00000
  O8 O 0.15549 0.59818 0.79139 1.00000
  O9 O 0.40182 0.84451 0.79139 1.00000
  O10 O 0.08910 0.33822 0.21543 1.00000
  O11 O 0.59818 0.15549 0.79139 1.00000
  O12 O 0.91090 0.66178 0.21543 1.00000
  O13 O 0.50000 0.50000 0.79304 1.00000
  O14 O 0.00000 0.00000 0.20368 1.00000
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