Navigation

HEAS Data Platform · Materials Science Database

Ce2Er2In3

Alexandria ALEX

Alex-ID: agm010039933 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce2Er2In3
Alex-ID
agm010039933
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
188.77
ų
Cell a
8.5941
Å
Cell b
8.5941
Å
Cell c
8.5941
Å
α angle
35.24
°
β angle
35.24
°
γ angle
35.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Er2In3
Ce
2.00 · 28.6%
Er
2.00 · 28.6%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.3184
eV/atom
Corrected total energy
-31.5314
eV
Raw total energy
-31.5313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2212
Total magnetisation
1.8659
μB

Additional Information

Prototype ID

A2B2C3_548_spg12

Decomposition

Er3In2 CeErIn2 Ce2In

Computed at

2024-03-26 20:30:44

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: agm010039933).

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 agm010039933
data_agm010039933
_cell_length_a     8.59410
_cell_length_b     8.59410
_cell_length_c     8.59410
_cell_angle_alpha  35.24063
_cell_angle_beta   35.24063
_cell_angle_gamma  35.24063
_cell_volume       188.77443
_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 0.14337 0.14337 0.14337 1.00000
  Ce2 Ce 0.85663 0.85663 0.85663 1.00000
  Er1 Er 0.71105 0.71105 0.71105 1.00000
  Er2 Er 0.28895 0.28895 0.28895 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.57136 0.57136 0.57136 1.00000
  In3 In 0.42864 0.42864 0.42864 1.00000
Get direct link