Ce3Ge5Pt6

Alexandria ALEX

Alex-ID: agm005698434 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula

Ce3Ge5Pt6

Alex-ID

agm005698434

Elements

Sites

Space group

Pmmn (#59)

Crystal system

orthorhombic

Volume

533.41

Å³

Cell a

4.2457

Cell b

9.5154

Cell c

13.2035

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce3Ge5Pt6

6.00 · 21.4%

10.00 · 35.7%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.0421

eV/atom

Formation energy

-0.8658

eV/atom

Corrected total energy

-179.0746

Raw total energy

-179.0745

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0019

DOS at Fermi level

26.6085

Total magnetisation

2.6580

μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

CeGePt Ce(GePt)2 CePt3

Computed at

2023-06-30 11:36:23.470778

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: agm005698434).

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 agm005698434
data_agm005698434
_cell_length_a     4.24566
_cell_length_b     9.51541
_cell_length_c     13.20354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       533.41273
_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 0.24521 0.67353 1.00000
  Ce2 Ce 0.50000 0.75479 0.17353 1.00000
  Ce3 Ce 0.50000 0.75479 0.82647 1.00000
  Ce4 Ce 0.00000 0.25266 0.00000 1.00000
  Ce5 Ce 0.50000 0.74734 0.50000 1.00000
  Ce6 Ce 0.00000 0.24521 0.32647 1.00000
  Ge1 Ge 0.00000 0.53511 0.88173 1.00000
  Ge2 Ge 0.00000 0.87042 0.67601 1.00000
  Ge3 Ge 0.00000 0.81025 0.00000 1.00000
  Ge4 Ge 0.50000 0.46489 0.61827 1.00000
  Ge5 Ge 0.50000 0.18975 0.50000 1.00000
  Ge6 Ge 0.00000 0.53511 0.11827 1.00000
  Ge7 Ge 0.50000 0.46489 0.38173 1.00000
  Ge8 Ge 0.00000 0.87042 0.32399 1.00000
  Ge9 Ge 0.50000 0.12958 0.82399 1.00000
  Ge10 Ge 0.50000 0.12958 0.17601 1.00000
  Pt1 Pt 0.00000 0.99880 0.85613 1.00000
  Pt2 Pt 0.50000 0.00120 0.64387 1.00000
  Pt3 Pt 0.50000 0.39473 0.80740 1.00000
  Pt4 Pt 0.50000 0.50708 0.00000 1.00000
  Pt5 Pt 0.00000 0.49292 0.50000 1.00000
  Pt6 Pt 0.00000 0.60527 0.69260 1.00000
  Pt7 Pt 0.00000 0.60527 0.30740 1.00000
  Pt8 Pt 0.50000 0.99553 0.00000 1.00000
  Pt9 Pt 0.00000 0.99880 0.14387 1.00000
  Pt10 Pt 0.50000 0.39473 0.19260 1.00000
  Pt11 Pt 0.00000 0.00447 0.50000 1.00000
  Pt12 Pt 0.50000 0.00120 0.35613 1.00000

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