Navigation

HEAS Data Platform · Materials Science Database

Er2CdFeH6

Alexandria ALEX

Alex-ID: agm008244996 · Space group: R-3m (#166)

Basic Information

Formula
Er2CdFeH6
Alex-ID
agm008244996
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
225.77
ų
Cell a
13.5613
Å
Cell b
13.5613
Å
Cell c
13.5613
Å
α angle
18.78
°
β angle
18.78
°
γ angle
18.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2CdFeH6
Er
4.00 · 20.0%
Cd
2.00 · 10.0%
Fe
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.4595
eV/atom
Corrected total energy
-85.0906
eV
Raw total energy
-85.0906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0634
eV
DOS at Fermi level
7.3727
Total magnetisation
1.0270
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

ErH3 Fe Cd

Computed at

2024-07-18 10:18:32.801282

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: agm008244996).

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 agm008244996
data_agm008244996
_cell_length_a     13.56127
_cell_length_b     13.56127
_cell_length_c     13.56127
_cell_angle_alpha  18.77608
_cell_angle_beta   18.77608
_cell_angle_gamma  18.77608
_cell_volume       225.76798
_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
  Er1 Er 0.86616 0.86616 0.86616 1.00000
  Er2 Er 0.13384 0.13384 0.13384 1.00000
  Er3 Er 0.70031 0.70031 0.70031 1.00000
  Er4 Er 0.29969 0.29969 0.29969 1.00000
  Cd1 Cd 0.58214 0.58214 0.58214 1.00000
  Cd2 Cd 0.41786 0.41786 0.41786 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  H1 H 0.34741 0.34741 0.87078 1.00000
  H2 H 0.34741 0.87078 0.34741 1.00000
  H3 H 0.87078 0.34741 0.34741 1.00000
  H4 H 0.65259 0.65259 0.12922 1.00000
  H5 H 0.65259 0.12922 0.65259 1.00000
  H6 H 0.12922 0.65259 0.65259 1.00000
  H7 H 0.19252 0.19252 0.68304 1.00000
  H8 H 0.19252 0.68304 0.19252 1.00000
  H9 H 0.68304 0.19252 0.19252 1.00000
  H10 H 0.80748 0.80748 0.31696 1.00000
  H11 H 0.80748 0.31696 0.80748 1.00000
  H12 H 0.31696 0.80748 0.80748 1.00000
Get direct link