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CaEu(GaH4)2

Alexandria ALEX

Alex-ID: agm096587705 · Space group: I-4m2 (#119)

Basic Information

Formula
CaEu(GaH4)2
Alex-ID
agm096587705
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
128.80
ų
Cell a
6.3232
Å
Cell b
6.3232
Å
Cell c
6.3232
Å
α angle
133.97
°
β angle
133.97
°
γ angle
67.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEu(GaH4)2
Ca
1.00 · 8.3%
Eu
1.00 · 8.3%
Ga
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2906
eV/atom
Formation energy
-0.1031
eV/atom
Corrected total energy
-45.4899
eV
Raw total energy
-45.4899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
2.3531
Total magnetisation
6.8512
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

CaH2 CaH10 Eu(GaH)2

Computed at

2025-06-11 21:36:57

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: agm096587705).

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 agm096587705
data_agm096587705
_cell_length_a     6.32320
_cell_length_b     6.32320
_cell_length_c     6.32320
_cell_angle_alpha  133.97009
_cell_angle_beta   133.97009
_cell_angle_gamma  67.13472
_cell_volume       128.80403
_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
  Ca1 Ca 0.75000 0.25000 0.50000 1.00000
  Eu1 Eu 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.25000 0.75000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.62121 0.09060 0.96773 1.00000
  H2 H 0.90940 0.87714 0.53062 1.00000
  H3 H 0.12286 0.65348 0.03227 1.00000
  H4 H 0.34652 0.37879 0.46938 1.00000
  H5 H 0.62121 0.65348 0.53062 1.00000
  H6 H 0.90940 0.37879 0.03227 1.00000
  H7 H 0.12286 0.09060 0.46938 1.00000
  H8 H 0.34652 0.87714 0.96773 1.00000
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