Navigation

HEAS Data Platform · Materials Science Database

Ce(Er4H3)2

Alexandria ALEX

Alex-ID: agm072862016 · Space group: R-3 (#148)

Basic Information

Formula
Ce(Er4H3)2
Alex-ID
agm072862016
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
294.62
ų
Cell a
6.6959
Å
Cell b
6.6959
Å
Cell c
6.6959
Å
α angle
96.15
°
β angle
96.15
°
γ angle
96.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Er4H3)2
Ce
1.00 · 6.7%
Er
8.00 · 53.3%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1602
eV/atom
Formation energy
-0.3139
eV/atom
Corrected total energy
-66.5841
eV
Raw total energy
-66.5841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
15.3695
Total magnetisation
1.4716
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

ErH2 Ce Er

Computed at

2024-10-06 09:13:56.179585

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: agm072862016).

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 agm072862016
data_agm072862016
_cell_length_a     6.69593
_cell_length_b     6.69593
_cell_length_c     6.69593
_cell_angle_alpha  96.15315
_cell_angle_beta   96.15315
_cell_angle_gamma  96.15315
_cell_volume       294.61900
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.34203 0.34203 0.34203 1.00000
  Er2 Er 0.65797 0.65797 0.65797 1.00000
  Er3 Er 0.10875 0.50668 0.77224 1.00000
  Er4 Er 0.77224 0.10875 0.50668 1.00000
  Er5 Er 0.50668 0.77224 0.10875 1.00000
  Er6 Er 0.89125 0.49332 0.22776 1.00000
  Er7 Er 0.22776 0.89125 0.49332 1.00000
  Er8 Er 0.49332 0.22776 0.89125 1.00000
  H1 H 0.56282 0.46421 0.15453 1.00000
  H2 H 0.15453 0.56282 0.46421 1.00000
  H3 H 0.46421 0.15453 0.56282 1.00000
  H4 H 0.43718 0.53579 0.84547 1.00000
  H5 H 0.84547 0.43718 0.53579 1.00000
  H6 H 0.53579 0.84547 0.43718 1.00000
Get direct link