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Ce4ErIn3

Alexandria ALEX

Alex-ID: agm003552178 · Space group: Immm (#71)

Basic Information

Formula
Ce4ErIn3
Alex-ID
agm003552178
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
221.15
ų
Cell a
3.1888
Å
Cell b
6.2603
Å
Cell c
11.6209
Å
α angle
105.61
°
β angle
97.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4ErIn3
Ce
4.00 · 50.0%
Er
1.00 · 12.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2609
eV/atom
Formation energy
-0.0428
eV/atom
Corrected total energy
-36.9498
eV
Raw total energy
-36.9498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
19.4775
Total magnetisation
3.2874
μB

Additional Information

Prototype ID

AB3C4_346_spg71

Decomposition

Er3In2 CeErIn2 Ce2In

Computed at

2022-03-22 17:35:22.168494

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: agm003552178).

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 agm003552178
data_agm003552178
_cell_length_a     3.18879
_cell_length_b     6.26028
_cell_length_c     11.62087
_cell_angle_alpha  105.60826
_cell_angle_beta   97.88592
_cell_angle_gamma  90.00000
_cell_volume       221.15115
_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 0.37376 0.15730 0.74753 1.00000
  Ce2 Ce 0.62624 0.84270 0.25247 1.00000
  Ce3 Ce 0.37346 0.58983 0.74692 1.00000
  Ce4 Ce 0.62654 0.41017 0.25308 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.75204 0.25129 0.50408 1.00000
  In3 In 0.24796 0.74871 0.49592 1.00000
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