Navigation

HEAS Data Platform · Materials Science Database

Ce2YErIn4

Alexandria ALEX

Alex-ID: agm043220080 · Space group: Pmmm (#47)

Basic Information

Formula
Ce2YErIn4
Alex-ID
agm043220080
Elements
4
Sites
16
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
434.58
ų
Cell a
7.0148
Å
Cell b
6.9918
Å
Cell c
8.8606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2YErIn4
Ce
4.00 · 25.0%
Y
2.00 · 12.5%
Er
2.00 · 12.5%
In
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.3941
eV/atom
Corrected total energy
-74.2506
eV
Raw total energy
-74.2506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
30.4279
Total magnetisation
4.4786
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

Ce3Y(ErIn3)2 YIn CeIn

Computed at

2025-01-01 12:29:16

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: agm043220080).

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 agm043220080
data_agm043220080
_cell_length_a     7.01480
_cell_length_b     6.99183
_cell_length_c     8.86064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       434.58190
_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 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  In1 In 0.74047 0.24269 0.24606 1.00000
  In2 In 0.74047 0.75731 0.24606 1.00000
  In3 In 0.25953 0.24269 0.75394 1.00000
  In4 In 0.25953 0.75731 0.75394 1.00000
  In5 In 0.25953 0.24269 0.24606 1.00000
  In6 In 0.74047 0.24269 0.75394 1.00000
  In7 In 0.25953 0.75731 0.24606 1.00000
  In8 In 0.74047 0.75731 0.75394 1.00000
Get direct link