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GdO9

Alexandria ALEX

Alex-ID: agm079155492 · Space group: P-1 (#2)

Basic Information

Formula
GdO9
Alex-ID
agm079155492
Elements
2
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
267.77
ų
Cell a
6.3773
Å
Cell b
6.6495
Å
Cell c
6.9765
Å
α angle
84.15
°
β angle
70.99
°
γ angle
73.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdO9
Gd
2.00 · 10.0%
O
18.00 · 90.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2029
eV/atom
Corrected total energy
-141.4667
eV
Raw total energy
-128.8255
eV

Electronic Structure

Indirect band gap
0.1866
eV
Direct band gap
0.2390
eV
DOS at Fermi level
4.0358
Total magnetisation
20.0395
μB

Additional Information

Prototype ID

AB9_169_spg2

Decomposition

GdO9

Computed at

2025-01-10 02:29:12

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: agm079155492).

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 agm079155492
data_agm079155492
_cell_length_a     6.37731
_cell_length_b     6.64947
_cell_length_c     6.97645
_cell_angle_alpha  84.15319
_cell_angle_beta   70.99018
_cell_angle_gamma  73.20451
_cell_volume       267.76596
_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 0.72960 0.87278 0.69560 1.00000
  Gd2 Gd 0.27040 0.12722 0.30440 1.00000
  O1 O 0.02706 0.77969 0.84939 1.00000
  O2 O 0.97294 0.22031 0.15061 1.00000
  O3 O 0.58274 0.83516 0.08568 1.00000
  O4 O 0.41726 0.16484 0.91432 1.00000
  O5 O 0.91368 0.16452 0.60319 1.00000
  O6 O 0.08632 0.83548 0.39681 1.00000
  O7 O 0.39074 0.75117 0.83911 1.00000
  O8 O 0.60926 0.24883 0.16089 1.00000
  O9 O 0.88223 0.49101 0.69629 1.00000
  O10 O 0.11777 0.50899 0.30371 1.00000
  O11 O 0.59284 0.83687 0.39905 1.00000
  O12 O 0.40716 0.16313 0.60095 1.00000
  O13 O 0.23438 0.63545 0.32604 1.00000
  O14 O 0.76562 0.36455 0.67396 1.00000
  O15 O 0.75947 0.21141 0.26992 1.00000
  O16 O 0.24053 0.78859 0.73008 1.00000
  O17 O 0.28923 0.24985 0.78830 1.00000
  O18 O 0.71077 0.75015 0.21170 1.00000
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