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GdCrGeO5

Alexandria ALEX

Alex-ID: agm005249573 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
GdCrGeO5
Alex-ID
agm005249573
Elements
4
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
372.27
ų
Cell a
5.8000
Å
Cell b
7.5100
Å
Cell c
8.5466
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdCrGeO5
Gd
4.00 · 12.5%
Cr
4.00 · 12.5%
Ge
4.00 · 12.5%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-2.6786
eV/atom
Corrected total energy
-298.1669
eV
Raw total energy
-276.0691
eV

Electronic Structure

Indirect band gap
1.7753
eV
Direct band gap
1.7821
eV
DOS at Fermi level
0.0000
Total magnetisation
32.0007
μB

Additional Information

Prototype ID

ABCD5_27_spg55

Decomposition

Gd2Ge2O7 Cr2O3

Computed at

2022-12-13 04:20:34.313900

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: agm005249573).

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 agm005249573
data_agm005249573
_cell_length_a     5.80001
_cell_length_b     7.50998
_cell_length_c     8.54664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       372.27427
_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
  Gd1 Gd 0.50000 0.35546 0.32551 1.00000
  Gd2 Gd 0.50000 0.64454 0.67449 1.00000
  Gd3 Gd 0.50000 0.14454 0.82551 1.00000
  Gd4 Gd 0.50000 0.85546 0.17449 1.00000
  Cr1 Cr 0.24758 0.00000 0.50000 1.00000
  Cr2 Cr 0.75242 0.00000 0.50000 1.00000
  Cr3 Cr 0.75242 0.50000 0.00000 1.00000
  Cr4 Cr 0.24758 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.11522 0.14316 1.00000
  Ge2 Ge 0.00000 0.88478 0.85684 1.00000
  Ge3 Ge 0.00000 0.38478 0.64316 1.00000
  Ge4 Ge 0.00000 0.61522 0.35684 1.00000
  O1 O 0.24691 0.10573 0.28239 1.00000
  O2 O 0.75309 0.89427 0.71761 1.00000
  O3 O 0.24691 0.89427 0.71761 1.00000
  O4 O 0.75309 0.39427 0.78239 1.00000
  O5 O 0.75309 0.10573 0.28239 1.00000
  O6 O 0.24691 0.60573 0.21761 1.00000
  O7 O 0.75309 0.60573 0.21761 1.00000
  O8 O 0.24691 0.39427 0.78239 1.00000
  O9 O 0.00000 0.33800 0.07482 1.00000
  O10 O 0.00000 0.66200 0.92518 1.00000
  O11 O 0.00000 0.16200 0.57482 1.00000
  O12 O 0.00000 0.83800 0.42518 1.00000
  O13 O 0.50000 0.33241 0.05440 1.00000
  O14 O 0.50000 0.66759 0.94560 1.00000
  O15 O 0.50000 0.16759 0.55440 1.00000
  O16 O 0.50000 0.83241 0.44560 1.00000
  O17 O 0.21120 0.00000 0.00000 1.00000
  O18 O 0.78880 0.00000 0.00000 1.00000
  O19 O 0.78880 0.50000 0.50000 1.00000
  O20 O 0.21120 0.50000 0.50000 1.00000
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