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CeEr3In4

Alexandria ALEX

Alex-ID: agm019200741 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CeEr3In4
Alex-ID
agm019200741
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.38
ų
Cell a
5.5750
Å
Cell b
5.5750
Å
Cell c
9.8820
Å
α angle
63.87
°
β angle
116.13
°
γ angle
127.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeEr3In4
Ce
1.00 · 12.5%
Er
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.3989
eV/atom
Corrected total energy
-33.8922
eV
Raw total energy
-33.8922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.6310
Total magnetisation
1.3389
μB

Additional Information

Prototype ID

AB3C4_370_spg12

Decomposition

CeEr3In4

Computed at

2024-12-31 08:29:58

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: agm019200741).

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 agm019200741
data_agm019200741
_cell_length_a     5.57503
_cell_length_b     5.57503
_cell_length_c     9.88204
_cell_angle_alpha  63.87264
_cell_angle_beta   116.12736
_cell_angle_gamma  127.46015
_cell_volume       212.37909
_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 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.50051 0.49949 0.25015 1.00000
  Er3 Er 0.49949 0.50051 0.74985 1.00000
  In1 In 0.25127 0.74873 0.37915 1.00000
  In2 In 0.75106 0.24894 0.12990 1.00000
  In3 In 0.74873 0.25127 0.62085 1.00000
  In4 In 0.24894 0.75106 0.87010 1.00000
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