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HEAS Data Platform · Materials Science Database

Gd3Cu5H12

Alexandria ALEX

Alex-ID: agm001254259 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Gd3Cu5H12
Alex-ID
agm001254259
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
790.49
ų
Cell a
10.0888
Å
Cell b
10.0888
Å
Cell c
10.0888
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd3Cu5H12
Gd
12.00 · 15.0%
Cu
20.00 · 25.0%
H
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1584
eV/atom
Formation energy
-0.2616
eV/atom
Corrected total energy
-428.6026
eV
Raw total energy
-428.6026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.0592
Total magnetisation
84.7436
μB

Additional Information

Prototype ID

A3B5C12_1_spg230

Decomposition

CuH4 GdH3 Cu

Computed at

2021-07-04 00:44:05.403007

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: agm001254259).

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 agm001254259
data_agm001254259
_cell_length_a     10.08879
_cell_length_b     10.08879
_cell_length_c     10.08879
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       790.48876
_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 0.75000 0.37500 0.12500 1.00000
  Gd2 Gd 0.87500 0.75000 0.12500 1.00000
  Gd3 Gd 0.37500 0.75000 0.62500 1.00000
  Gd4 Gd 0.25000 0.12500 0.37500 1.00000
  Gd5 Gd 0.87500 0.12500 0.25000 1.00000
  Gd6 Gd 0.37500 0.62500 0.25000 1.00000
  Gd7 Gd 0.62500 0.37500 0.75000 1.00000
  Gd8 Gd 0.12500 0.87500 0.75000 1.00000
  Gd9 Gd 0.75000 0.87500 0.62500 1.00000
  Gd10 Gd 0.62500 0.25000 0.37500 1.00000
  Gd11 Gd 0.12500 0.25000 0.87500 1.00000
  Gd12 Gd 0.25000 0.62500 0.87500 1.00000
  Cu1 Cu 0.12500 0.37500 0.25000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Cu4 Cu 0.37500 0.25000 0.12500 1.00000
  Cu5 Cu 0.50000 0.00000 0.50000 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Cu7 Cu 0.12500 0.75000 0.37500 1.00000
  Cu8 Cu 0.75000 0.12500 0.87500 1.00000
  Cu9 Cu 0.75000 0.62500 0.37500 1.00000
  Cu10 Cu 0.37500 0.12500 0.75000 1.00000
  Cu11 Cu 0.62500 0.87500 0.25000 1.00000
  Cu12 Cu 0.50000 0.50000 0.50000 1.00000
  Cu13 Cu 0.50000 0.00000 0.00000 1.00000
  Cu14 Cu 0.00000 0.00000 0.50000 1.00000
  Cu15 Cu 0.25000 0.37500 0.62500 1.00000
  Cu16 Cu 0.25000 0.87500 0.12500 1.00000
  Cu17 Cu 0.00000 0.50000 0.50000 1.00000
  Cu18 Cu 0.87500 0.25000 0.62500 1.00000
  Cu19 Cu 0.62500 0.75000 0.87500 1.00000
  Cu20 Cu 0.87500 0.62500 0.75000 1.00000
  H1 H 0.70069 0.11708 0.01918 1.00000
  H2 H 0.31849 0.51918 0.40211 1.00000
  H3 H 0.98082 0.38292 0.29931 1.00000
  H4 H 0.51918 0.20069 0.11708 1.00000
  H5 H 0.58361 0.70069 0.68151 1.00000
  H6 H 0.98082 0.59789 0.18151 1.00000
  H7 H 0.31849 0.79931 0.41639 1.00000
  H8 H 0.09789 0.91639 0.11708 1.00000
  H9 H 0.59789 0.98082 0.68151 1.00000
  H10 H 0.70069 0.58361 0.18151 1.00000
  H11 H 0.79931 0.48082 0.38292 1.00000
  H12 H 0.81849 0.90211 0.01918 1.00000
  H13 H 0.11708 0.70069 0.51918 1.00000
  H14 H 0.38292 0.40211 0.08361 1.00000
  H15 H 0.08361 0.90211 0.38292 1.00000
  H16 H 0.41639 0.11708 0.59789 1.00000
  H17 H 0.08361 0.18151 0.20069 1.00000
  H18 H 0.48082 0.68151 0.09789 1.00000
  H19 H 0.81849 0.91639 0.29931 1.00000
  H20 H 0.11708 0.41639 0.09789 1.00000
  H21 H 0.38292 0.98082 0.79931 1.00000
  H22 H 0.59789 0.61708 0.41639 1.00000
  H23 H 0.90211 0.81849 0.51918 1.00000
  H24 H 0.79931 0.31849 0.91639 1.00000
  H25 H 0.40211 0.38292 0.58361 1.00000
  H26 H 0.09789 0.18151 0.48082 1.00000
  H27 H 0.20069 0.68151 0.08361 1.00000
  H28 H 0.18151 0.08361 0.70069 1.00000
  H29 H 0.61708 0.01918 0.20069 1.00000
  H30 H 0.88292 0.58361 0.90211 1.00000
  H31 H 0.51918 0.31849 0.90211 1.00000
  H32 H 0.58361 0.88292 0.40211 1.00000
  H33 H 0.91639 0.81849 0.79931 1.00000
  H34 H 0.91639 0.09789 0.61708 1.00000
  H35 H 0.88292 0.29931 0.48082 1.00000
  H36 H 0.18151 0.09789 0.98082 1.00000
  H37 H 0.61708 0.59789 0.91639 1.00000
  H38 H 0.40211 0.01918 0.31849 1.00000
  H39 H 0.29931 0.41639 0.81849 1.00000
  H40 H 0.20069 0.51918 0.61708 1.00000
  H41 H 0.90211 0.08361 0.88292 1.00000
  H42 H 0.68151 0.20069 0.58361 1.00000
  H43 H 0.48082 0.79931 0.88292 1.00000
  H44 H 0.01918 0.40211 0.81849 1.00000
  H45 H 0.41639 0.29931 0.31849 1.00000
  H46 H 0.01918 0.61708 0.70069 1.00000
  H47 H 0.68151 0.48082 0.59789 1.00000
  H48 H 0.29931 0.88292 0.98082 1.00000
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