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ErH4

Alexandria ALEX

Alex-ID: agm006199451 · Space group: P1 (#1)

Basic Information

Formula
ErH4
Alex-ID
agm006199451
Elements
2
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
105.67
ų
Cell a
4.4205
Å
Cell b
4.3233
Å
Cell c
6.4401
Å
α angle
110.97
°
β angle
76.78
°
γ angle
112.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErH4
H
8.00 · 80.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2464
eV/atom
Formation energy
-0.3260
eV/atom
Corrected total energy
-38.3037
eV
Raw total energy
-38.3037
eV

Electronic Structure

Indirect band gap
1.8853
eV
Direct band gap
2.1459
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_639_spg12

Decomposition

ErH3 H2

Computed at

2024-02-07 12:48:41

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: agm006199451).

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 agm006199451
data_agm006199451
_cell_length_a     4.42054
_cell_length_b     4.32328
_cell_length_c     6.44011
_cell_angle_alpha  110.96748
_cell_angle_beta   76.78037
_cell_angle_gamma  112.36691
_cell_volume       105.67041
_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 0.07037 0.70746 0.15585 1.00000
  H2 H 0.80317 0.95669 0.91185 1.00000
  H3 H 0.43848 0.48699 0.93077 1.00000
  H4 H 0.05837 0.22036 0.21399 1.00000
  H5 H 0.37852 0.91171 0.56755 1.00000
  H6 H 0.53607 0.24072 0.20678 1.00000
  H7 H 0.05587 0.43309 0.61578 1.00000
  H8 H 0.98856 0.34680 0.71086 1.00000
  Er1 Er 0.29517 0.95657 0.91196 1.00000
  Er2 Er 0.60782 0.79699 0.24278 1.00000
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