Navigation

HEAS Data Platform · Materials Science Database

ErFeH4

Alexandria ALEX

Alex-ID: agm002340323 · Space group: Cmcm (#63)

Basic Information

Formula
ErFeH4
Alex-ID
agm002340323
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
94.83
ų
Cell a
3.5228
Å
Cell b
4.6967
Å
Cell c
5.9968
Å
α angle
90.00
°
β angle
107.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErFeH4
H
8.00 · 66.7%
Fe
2.00 · 16.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.5019
eV/atom
Corrected total energy
-57.9917
eV
Raw total energy
-57.9917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1757
eV
DOS at Fermi level
2.9880
Total magnetisation
1.9415
μB

Additional Information

Prototype ID

ABC4_9_spg63

Decomposition

ErH3 ErFeH5 Fe

Computed at

2019-02-26 22:30:36

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: agm002340323).

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 agm002340323
data_agm002340323
_cell_length_a     3.52276
_cell_length_b     4.69665
_cell_length_c     5.99676
_cell_angle_alpha  90.00012
_cell_angle_beta   107.09481
_cell_angle_gamma  90.00004
_cell_volume       94.83384
_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 0.30511 0.04499 0.61068 1.00000
  H2 H 0.69483 0.54501 0.38929 1.00000
  H3 H 0.30519 0.53828 0.61083 1.00000
  H4 H 0.69476 0.03826 0.38914 1.00000
  H5 H 0.09194 0.79158 0.18391 1.00000
  H6 H 0.90800 0.29158 0.81600 1.00000
  H7 H 0.49990 0.04119 0.99969 1.00000
  H8 H 0.50038 0.54087 0.00055 1.00000
  Fe1 Fe 0.40211 0.29152 0.80409 1.00000
  Fe2 Fe 0.59783 0.79152 0.19586 1.00000
  Er1 Er 0.13242 0.29159 0.26465 1.00000
  Er2 Er 0.86752 0.79160 0.73530 1.00000
Get direct link