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CaGd2O4

Alexandria ALEX

Alex-ID: agm005269101 · Space group: Cmcm (#63)

Basic Information

Formula
CaGd2O4
Alex-ID
agm005269101
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
210.21
ų
Cell a
5.8681
Å
Cell b
5.8681
Å
Cell c
11.0947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGd2O4
Ca
2.00 · 14.3%
Gd
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-3.6388
eV/atom
Corrected total energy
-150.9362
eV
Raw total energy
-145.3179
eV

Electronic Structure

Indirect band gap
2.4713
eV
Direct band gap
2.6614
eV
DOS at Fermi level
0.0000
Total magnetisation
28.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Gd2O3 CaO

Computed at

2023-05-06 18:30:14.779837

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: agm005269101).

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 agm005269101
data_agm005269101
_cell_length_a     5.86805
_cell_length_b     5.86805
_cell_length_c     11.09466
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.61723
_cell_volume       210.20658
_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 0.88864 0.11136 0.75000 1.00000
  Ca2 Ca 0.11136 0.88864 0.25000 1.00000
  Gd1 Gd 0.63212 0.36788 0.92497 1.00000
  Gd2 Gd 0.63212 0.36788 0.57503 1.00000
  Gd3 Gd 0.36788 0.63212 0.07503 1.00000
  Gd4 Gd 0.36788 0.63212 0.42497 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
  O3 O 0.73271 0.26729 0.11389 1.00000
  O4 O 0.52935 0.47065 0.75000 1.00000
  O5 O 0.47065 0.52935 0.25000 1.00000
  O6 O 0.26729 0.73271 0.88611 1.00000
  O7 O 0.73271 0.26729 0.38611 1.00000
  O8 O 0.26729 0.73271 0.61389 1.00000
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