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ErGa2H7

Alexandria ALEX

Alex-ID: agm006201189 · Space group: P1 (#1)

Basic Information

Formula
ErGa2H7
Alex-ID
agm006201189
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
99.48
ų
Cell a
6.4688
Å
Cell b
5.9821
Å
Cell c
5.9903
Å
α angle
139.97
°
β angle
42.49
°
γ angle
119.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErGa2H7
H
7.00 · 70.0%
Ga
2.00 · 20.0%
Er
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1750
eV/atom
Formation energy
-0.1198
eV/atom
Corrected total energy
-34.4979
eV
Raw total energy
-34.4979
eV

Electronic Structure

Indirect band gap
0.4048
eV
Direct band gap
0.6522
eV
DOS at Fermi level
-0.0029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_605_spg12

Decomposition

GaH6 ErH3 Ga

Computed at

2023-11-18 07:18:49

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: agm006201189).

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 agm006201189
data_agm006201189
_cell_length_a     6.46875
_cell_length_b     5.98215
_cell_length_c     5.99035
_cell_angle_alpha  139.96906
_cell_angle_beta   42.49396
_cell_angle_gamma  119.78659
_cell_volume       99.48431
_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
  H1 H 0.03117 0.89878 0.28059 1.00000
  H2 H 0.90596 0.78884 0.64858 1.00000
  H3 H 0.54396 0.37830 0.60145 1.00000
  H4 H 0.11409 0.15757 0.04624 1.00000
  H5 H 0.61968 0.81458 0.56339 1.00000
  H6 H 0.32486 0.39061 0.43305 1.00000
  H7 H 0.76825 0.50350 0.91164 1.00000
  Ga1 Ga 0.30056 0.04852 0.03666 1.00000
  Ga2 Ga 0.57609 0.73624 0.03293 1.00000
  Er1 Er 0.04777 0.34045 0.91362 1.00000
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