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Ce3ErFe2

Alexandria ALEX

Alex-ID: agm017346988 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Ce3ErFe2
Alex-ID
agm017346988
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
264.26
ų
Cell a
4.8429
Å
Cell b
6.5377
Å
Cell c
8.3465
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3ErFe2
Ce
6.00 · 50.0%
Er
2.00 · 16.7%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.0495
eV/atom
Corrected total energy
-79.1740
eV
Raw total energy
-79.1740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1323_spg36

Decomposition

CeEr2Fe Ce CeFe

Computed at

2025-04-13 21:12:07

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: agm017346988).

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 agm017346988
data_agm017346988
_cell_length_a     4.84286
_cell_length_b     6.53768
_cell_length_c     8.34647
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.25808
_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 0.43022 0.13084 1.00000
  Ce2 Ce 0.00000 0.93022 0.86916 1.00000
  Ce3 Ce 0.50000 0.68597 0.89124 1.00000
  Ce4 Ce 0.50000 0.18597 0.10876 1.00000
  Ce5 Ce 0.00000 0.40517 0.69258 1.00000
  Ce6 Ce 0.00000 0.90517 0.30742 1.00000
  Er1 Er 0.50000 0.53592 0.44032 1.00000
  Er2 Er 0.50000 0.03592 0.55968 1.00000
  Fe1 Fe 0.50000 0.71053 0.14706 1.00000
  Fe2 Fe 0.50000 0.21053 0.85294 1.00000
  Fe3 Fe 0.00000 0.22955 0.39153 1.00000
  Fe4 Fe 0.00000 0.72955 0.60847 1.00000
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