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GdPH5CO7

Alexandria ALEX

Alex-ID: agm005238239 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
GdPH5CO7
Alex-ID
agm005238239
Elements
5
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
330.69
ų
Cell a
6.6130
Å
Cell b
6.9994
Å
Cell c
7.6662
Å
α angle
110.44
°
β angle
95.71
°
γ angle
89.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdPH5CO7
Gd
2.00 · 6.7%
P
2.00 · 6.7%
H
10.00 · 33.3%
C
2.00 · 6.7%
O
14.00 · 46.7%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
-2.0498
eV/atom
Corrected total energy
-220.7351
eV
Raw total energy
-210.9030
eV

Electronic Structure

Indirect band gap
3.2596
eV
Direct band gap
3.2714
eV
DOS at Fermi level
0.0000
Total magnetisation
13.9307
μB

Additional Information

Prototype ID

ABCD5E7_1_spg2

Decomposition

H2O GdPO4 C CO2

Computed at

2023-05-14 02:34:44.904944

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: agm005238239).

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 agm005238239
data_agm005238239
_cell_length_a     6.61301
_cell_length_b     6.99936
_cell_length_c     7.66615
_cell_angle_alpha  110.44367
_cell_angle_beta   95.70870
_cell_angle_gamma  89.65556
_cell_volume       330.68683
_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 0.12949 0.22275 0.93721 1.00000
  Gd2 Gd 0.87051 0.77725 0.06279 1.00000
  P1 P 0.67263 0.25655 0.01906 1.00000
  P2 P 0.32737 0.74345 0.98094 1.00000
  H1 H 0.44263 0.83415 0.56035 1.00000
  H2 H 0.71588 0.67338 0.63803 1.00000
  H3 H 0.54032 0.75788 0.37061 1.00000
  H4 H 0.55737 0.16585 0.43965 1.00000
  H5 H 0.28412 0.32662 0.36197 1.00000
  H6 H 0.83138 0.48325 0.67654 1.00000
  H7 H 0.45968 0.24212 0.62939 1.00000
  H8 H 0.62191 0.29771 0.20208 1.00000
  H9 H 0.16862 0.51675 0.32346 1.00000
  H10 H 0.37809 0.70229 0.79792 1.00000
  C1 C 0.93270 0.09017 0.49934 1.00000
  C2 C 0.06730 0.90983 0.50066 1.00000
  O1 O 0.17689 0.92925 0.65075 1.00000
  O2 O 0.56607 0.77563 0.50391 1.00000
  O3 O 0.80227 0.06209 0.96448 1.00000
  O4 O 0.43393 0.22437 0.49609 1.00000
  O5 O 0.17952 0.57071 0.97596 1.00000
  O6 O 0.20248 0.37137 0.26698 1.00000
  O7 O 0.82048 0.42929 0.02404 1.00000
  O8 O 0.05770 0.75715 0.34961 1.00000
  O9 O 0.47365 0.23543 0.89283 1.00000
  O10 O 0.52635 0.76457 0.10717 1.00000
  O11 O 0.19773 0.93791 0.03552 1.00000
  O12 O 0.79752 0.62863 0.73302 1.00000
  O13 O 0.94230 0.24285 0.65039 1.00000
  O14 O 0.82311 0.07075 0.34925 1.00000
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