Ce(Ga4Fe)2

Alexandria ALEX

Alex-ID: agm005247885 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Ce(Ga4Fe)2

Alex-ID

agm005247885

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

716.43

Å³

Cell a

4.0286

Cell b

12.3825

Cell c

14.3620

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce(Ga4Fe)2

4.00 · 9.1%

32.00 · 72.7%

8.00 · 18.2%

Energy & Stability

Energy above hull

0.0018

eV/atom

Formation energy

-0.3468

eV/atom

Corrected total energy

-203.6359

Raw total energy

-203.6359

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0113

DOS at Fermi level

21.4520

Total magnetisation

-0.3715

μB

Additional Information

Prototype ID

AB2C8_67_spg55

Decomposition

Ce(GaFe)6 CeGa3 Ga3Fe

Computed at

2024-10-20 01:02:18

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: agm005247885).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005247885
data_agm005247885
_cell_length_a     4.02857
_cell_length_b     12.38254
_cell_length_c     14.36203
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       716.43420
_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 0.84198 0.18071 1.00000
  Ce2 Ce 0.00000 0.15802 0.81929 1.00000
  Ce3 Ce 0.00000 0.34198 0.31929 1.00000
  Ce4 Ce 0.00000 0.65802 0.68071 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ga4 Ga 0.50000 0.00000 0.50000 1.00000
  Ga5 Ga 0.50000 0.73735 0.32407 1.00000
  Ga6 Ga 0.50000 0.26265 0.67593 1.00000
  Ga7 Ga 0.50000 0.23735 0.17593 1.00000
  Ga8 Ga 0.50000 0.76265 0.82407 1.00000
  Ga9 Ga 0.50000 0.94988 0.31796 1.00000
  Ga10 Ga 0.50000 0.05012 0.68204 1.00000
  Ga11 Ga 0.50000 0.44988 0.18204 1.00000
  Ga12 Ga 0.50000 0.55012 0.81796 1.00000
  Ga13 Ga 0.50000 0.66394 0.12335 1.00000
  Ga14 Ga 0.50000 0.33606 0.87665 1.00000
  Ga15 Ga 0.50000 0.16394 0.37665 1.00000
  Ga16 Ga 0.50000 0.83606 0.62335 1.00000
  Ga17 Ga 0.00000 0.83851 0.45507 1.00000
  Ga18 Ga 0.00000 0.16149 0.54493 1.00000
  Ga19 Ga 0.00000 0.33851 0.04493 1.00000
  Ga20 Ga 0.00000 0.66149 0.95507 1.00000
  Ga21 Ga 0.00000 0.59646 0.24709 1.00000
  Ga22 Ga 0.00000 0.40354 0.75291 1.00000
  Ga23 Ga 0.00000 0.09646 0.25291 1.00000
  Ga24 Ga 0.00000 0.90354 0.74709 1.00000
  Ga25 Ga 0.50000 0.83107 0.01033 1.00000
  Ga26 Ga 0.50000 0.16893 0.98967 1.00000
  Ga27 Ga 0.50000 0.33107 0.48967 1.00000
  Ga28 Ga 0.50000 0.66893 0.51033 1.00000
  Ga29 Ga 0.50000 0.52152 0.36792 1.00000
  Ga30 Ga 0.50000 0.47848 0.63208 1.00000
  Ga31 Ga 0.50000 0.02152 0.13208 1.00000
  Ga32 Ga 0.50000 0.97848 0.86792 1.00000
  Fe1 Fe 0.00000 0.65219 0.40315 1.00000
  Fe2 Fe 0.00000 0.34781 0.59685 1.00000
  Fe3 Fe 0.00000 0.15219 0.09685 1.00000
  Fe4 Fe 0.00000 0.84781 0.90315 1.00000
  Fe5 Fe 0.00000 0.53493 0.09380 1.00000
  Fe6 Fe 0.00000 0.46507 0.90620 1.00000
  Fe7 Fe 0.00000 0.03493 0.40620 1.00000
  Fe8 Fe 0.00000 0.96507 0.59380 1.00000

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