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Ce3GePt3

Alexandria ALEX

Alex-ID: agm005924414 · Space group: C2/m (#12)

Basic Information

Formula
Ce3GePt3
Alex-ID
agm005924414
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.76
ų
Cell a
5.8273
Å
Cell b
5.8273
Å
Cell c
14.7141
Å
α angle
71.54
°
β angle
71.54
°
γ angle
41.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3GePt3
Ce
6.00 · 42.9%
Ge
2.00 · 14.3%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-1.0061
eV/atom
Corrected total energy
-95.4520
eV
Raw total energy
-95.4520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
27.3262
Total magnetisation
2.9510
μB

Additional Information

Prototype ID

AB3C3_675_spg12

Decomposition

CeGePt CePt

Computed at

2023-08-09 10:31:28.296174

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: agm005924414).

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 agm005924414
data_agm005924414
_cell_length_a     5.82731
_cell_length_b     5.82731
_cell_length_c     14.71406
_cell_angle_alpha  71.54223
_cell_angle_beta   71.54223
_cell_angle_gamma  41.87207
_cell_volume       313.75689
_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 0.52419 0.52419 0.61355 1.00000
  Ce2 Ce 0.47581 0.47581 0.38645 1.00000
  Ce3 Ce 0.25717 0.25717 0.22909 1.00000
  Ce4 Ce 0.74283 0.74283 0.77091 1.00000
  Ce5 Ce 0.39762 0.39762 0.92348 1.00000
  Ce6 Ce 0.60238 0.60238 0.07652 1.00000
  Ge1 Ge 0.76677 0.76677 0.38960 1.00000
  Ge2 Ge 0.23323 0.23323 0.61040 1.00000
  Pt1 Pt 0.86458 0.86458 0.54559 1.00000
  Pt2 Pt 0.13542 0.13542 0.45441 1.00000
  Pt3 Pt 0.13025 0.13025 0.92395 1.00000
  Pt4 Pt 0.86975 0.86975 0.07605 1.00000
  Pt5 Pt 0.98618 0.98618 0.22991 1.00000
  Pt6 Pt 0.01382 0.01382 0.77009 1.00000
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