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Ce3(ErIn2)2

Alexandria ALEX

Alex-ID: agm005668222 · Space group: P-1 (#2)

Basic Information

Formula
Ce3(ErIn2)2
Alex-ID
agm005668222
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
245.87
ų
Cell a
5.0708
Å
Cell b
5.4829
Å
Cell c
10.0254
Å
α angle
85.47
°
β angle
89.25
°
γ angle
62.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(ErIn2)2
Ce
3.00 · 33.3%
Er
2.00 · 22.2%
In
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.3137
eV/atom
Corrected total energy
-40.8288
eV
Raw total energy
-40.8288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
19.1611
Total magnetisation
2.8276
μB

Additional Information

Prototype ID

A2B3C4_35_spg12

Decomposition

Er3In2 CeErIn2 Ce2In

Computed at

2023-06-27 08:46:16.865598

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: agm005668222).

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 agm005668222
data_agm005668222
_cell_length_a     5.07077
_cell_length_b     5.48288
_cell_length_c     10.02540
_cell_angle_alpha  85.46745
_cell_angle_beta   89.24868
_cell_angle_gamma  62.27625
_cell_volume       245.87245
_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 0.27945 0.38796 0.43999 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.72055 0.61204 0.56001 1.00000
  Er1 Er 0.35607 0.30346 0.78234 1.00000
  Er2 Er 0.64393 0.69654 0.21766 1.00000
  In1 In 0.67867 0.64937 0.89122 1.00000
  In2 In 0.96400 0.03825 0.33984 1.00000
  In3 In 0.03600 0.96175 0.66016 1.00000
  In4 In 0.32133 0.35063 0.10878 1.00000
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