Navigation

HEAS Data Platform · Materials Science Database

GdNi2AsH

Alexandria ALEX

Alex-ID: agm078524686 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
GdNi2AsH
Alex-ID
agm078524686
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
134.61
ų
Cell a
5.4988
Å
Cell b
5.4988
Å
Cell c
6.7502
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdNi2AsH
Gd
2.00 · 20.0%
Ni
4.00 · 40.0%
As
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.7060
eV/atom
Corrected total energy
-74.1360
eV
Raw total energy
-74.1359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
4.0950
Total magnetisation
14.0357
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

GdNiAsH Ni

Computed at

2025-01-09 15:18:29

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: agm078524686).

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 agm078524686
data_agm078524686
_cell_length_a     5.49883
_cell_length_b     5.49883
_cell_length_c     6.75022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.73658
_cell_volume       134.61327
_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 0.56291 0.43709 0.75000 1.00000
  Gd2 Gd 0.43709 0.56291 0.25000 1.00000
  Ni1 Ni 0.84133 0.15867 0.55816 1.00000
  Ni2 Ni 0.15867 0.84133 0.44184 1.00000
  Ni3 Ni 0.15867 0.84133 0.05816 1.00000
  Ni4 Ni 0.84133 0.15867 0.94184 1.00000
  As1 As 0.72064 0.27936 0.25000 1.00000
  As2 As 0.27936 0.72064 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
Get direct link