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CeGePt

Alexandria ALEX

Alex-ID: agm002152452 · Space group: Pnma (#62)

Basic Information

Formula
CeGePt
Alex-ID
agm002152452
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
246.32
ų
Cell a
4.4372
Å
Cell b
7.2643
Å
Cell c
7.6419
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGePt
Ge
4.00 · 33.3%
Ce
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0609
eV/atom
Corrected total energy
-79.2883
eV
Raw total energy
-79.2883
eV

Electronic Structure

Indirect band gap
0.0197
eV
Direct band gap
0.0687
eV
DOS at Fermi level
4.0008
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_23_spg62

Decomposition

CeGePt

Computed at

2018-06-13 00:51:55

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: agm002152452).

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 agm002152452
data_agm002152452
_cell_length_a     4.43723
_cell_length_b     7.26426
_cell_length_c     7.64189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.32226
_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
  Ge1 Ge 0.25000 0.30938 0.91222 1.00000
  Ge2 Ge 0.25000 0.80938 0.58778 1.00000
  Ge3 Ge 0.75000 0.69062 0.08778 1.00000
  Ge4 Ge 0.75000 0.19062 0.41222 1.00000
  Ce1 Ce 0.75000 0.50500 0.70856 1.00000
  Ce2 Ce 0.25000 0.99500 0.20856 1.00000
  Ce3 Ce 0.75000 0.00500 0.79144 1.00000
  Ce4 Ce 0.25000 0.49500 0.29144 1.00000
  Pt1 Pt 0.25000 0.71383 0.91680 1.00000
  Pt2 Pt 0.25000 0.21383 0.58320 1.00000
  Pt3 Pt 0.75000 0.78617 0.41680 1.00000
  Pt4 Pt 0.75000 0.28617 0.08320 1.00000
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