Navigation

HEAS Data Platform · Materials Science Database

CeBeAlPt2

Alexandria ALEX

Alex-ID: agm005018137 · Space group: I-4m2 (#119)

Basic Information

Formula
CeBeAlPt2
Alex-ID
agm005018137
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
89.71
ų
Cell a
3.9816
Å
Cell b
3.9816
Å
Cell c
6.3204
Å
α angle
108.36
°
β angle
108.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeBeAlPt2
Ce
1.00 · 20.0%
Be
1.00 · 20.0%
Al
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.8753
eV/atom
Corrected total energy
-29.9582
eV
Raw total energy
-29.9582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8367
Total magnetisation
0.6378
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Ce3(AlPt)4 Be2Pt CeBe2Pt3

Computed at

2022-07-03 22:27:41.419827

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: agm005018137).

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 agm005018137
data_agm005018137
_cell_length_a     3.98164
_cell_length_b     3.98164
_cell_length_c     6.32039
_cell_angle_alpha  108.35982
_cell_angle_beta   108.35982
_cell_angle_gamma  90.00000
_cell_volume       89.70928
_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
  Be1 Be 0.25000 0.75000 0.50000 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.62186 0.62186 0.24372 1.00000
  Pt2 Pt 0.37814 0.37814 0.75628 1.00000
Get direct link