Ce3Fe2Pt

Alexandria ALEX

Alex-ID: agm021124886 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Ce3Fe2Pt

Alex-ID

agm021124886

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

488.24

Å³

Cell a

4.6178

Cell b

8.1433

Cell c

13.1788

α angle

90.03

β angle

99.87

γ angle

89.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce3Fe2Pt

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

Energy & Stability

Energy above hull

0.1416

eV/atom

Formation energy

-0.3149

eV/atom

Corrected total energy

-170.8182

Raw total energy

-170.8182

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0006

DOS at Fermi level

35.6507

Total magnetisation

-1.1786

μB

Additional Information

Prototype ID

AB2C3_2189_spg62

Decomposition

CeFe CePt

Computed at

2025-04-15 00:06:13

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: agm021124886).

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 agm021124886
data_agm021124886
_cell_length_a     4.61784
_cell_length_b     8.14329
_cell_length_c     13.17884
_cell_angle_alpha  90.02696
_cell_angle_beta   99.87439
_cell_angle_gamma  89.99058
_cell_volume       488.24137
_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 0.31843 0.42458 0.08182 1.00000
  Ce2 Ce 0.68157 0.57542 0.91818 1.00000
  Ce3 Ce 0.18291 0.92422 0.41652 1.00000
  Ce4 Ce 0.81709 0.07578 0.58348 1.00000
  Ce5 Ce 0.51843 0.70186 0.25154 1.00000
  Ce6 Ce 0.48157 0.29814 0.74846 1.00000
  Ce7 Ce 0.98438 0.20290 0.24782 1.00000
  Ce8 Ce 0.01562 0.79710 0.75218 1.00000
  Ce9 Ce 0.59571 0.35228 0.42791 1.00000
  Ce10 Ce 0.40429 0.64772 0.57209 1.00000
  Ce11 Ce 0.90556 0.85241 0.07173 1.00000
  Ce12 Ce 0.09444 0.14759 0.92827 1.00000
  Fe1 Fe 0.73726 0.71800 0.48798 1.00000
  Fe2 Fe 0.26274 0.28200 0.51202 1.00000
  Fe3 Fe 0.76116 0.21743 0.01251 1.00000
  Fe4 Fe 0.23884 0.78257 0.98749 1.00000
  Fe5 Fe 0.56887 0.96917 0.34872 1.00000
  Fe6 Fe 0.43113 0.03083 0.65128 1.00000
  Fe7 Fe 0.93645 0.47007 0.15197 1.00000
  Fe8 Fe 0.06355 0.52993 0.84803 1.00000
  Pt1 Pt 0.45236 0.04473 0.14730 1.00000
  Pt2 Pt 0.54764 0.95527 0.85270 1.00000
  Pt3 Pt 0.04995 0.54533 0.35327 1.00000
  Pt4 Pt 0.95005 0.45467 0.64673 1.00000

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