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CeEr3InFe

Alexandria ALEX

Alex-ID: agm021007665 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
CeEr3InFe
Alex-ID
agm021007665
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
302.12
ų
Cell a
8.8479
Å
Cell b
8.8479
Å
Cell c
8.8479
Å
α angle
142.34
°
β angle
133.82
°
γ angle
61.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeEr3InFe
Ce
2.00 · 16.7%
Er
6.00 · 50.0%
In
2.00 · 16.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.2437
eV/atom
Corrected total energy
-64.6335
eV
Raw total energy
-64.6335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
9.9116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_309_spg2

Decomposition

Er3In2 CeEr2Fe CeFe

Computed at

2024-12-10 18:34:30

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: agm021007665).

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 agm021007665
data_agm021007665
_cell_length_a     8.84792
_cell_length_b     8.84792
_cell_length_c     8.84792
_cell_angle_alpha  142.33840
_cell_angle_beta   133.81784
_cell_angle_gamma  61.05295
_cell_volume       302.12420
_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 0.78959 0.00000 0.78959 1.00000
  Ce2 Ce 0.21041 0.00000 0.21041 1.00000
  Er1 Er 0.31672 0.81673 0.50000 1.00000
  Er2 Er 0.85952 0.61571 0.24382 1.00000
  Er3 Er 0.37189 0.61571 0.75618 1.00000
  Er4 Er 0.62811 0.38429 0.24382 1.00000
  Er5 Er 0.14048 0.38429 0.75618 1.00000
  Er6 Er 0.68327 0.18327 0.50000 1.00000
  In1 In 0.80185 0.80185 0.00000 1.00000
  In2 In 0.19815 0.19815 0.00000 1.00000
  Fe1 Fe 0.50000 0.76732 0.26732 1.00000
  Fe2 Fe 0.50000 0.23268 0.73268 1.00000
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