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Ce3PtC

Alexandria ALEX

Alex-ID: agm005754571 · Space group: C2/m (#12)

Basic Information

Formula
Ce3PtC
Alex-ID
agm005754571
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.71
ų
Cell a
5.1374
Å
Cell b
6.2003
Å
Cell c
7.7873
Å
α angle
106.34
°
β angle
90.00
°
γ angle
114.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PtC
Ce
6.00 · 60.0%
Pt
2.00 · 20.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.4674
eV/atom
Corrected total energy
-70.9014
eV
Raw total energy
-70.9014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
19.2264
Total magnetisation
0.7548
μB

Additional Information

Prototype ID

ABC3_5018_spg12

Decomposition

CePt Ce Ce2C3

Computed at

2023-07-03 04:39:00.624430

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: agm005754571).

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 agm005754571
data_agm005754571
_cell_length_a     5.13738
_cell_length_b     6.20033
_cell_length_c     7.78732
_cell_angle_alpha  106.33512
_cell_angle_beta   90.00000
_cell_angle_gamma  114.47415
_cell_volume       214.71479
_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 0.10536 0.21073 0.21560 1.00000
  Ce2 Ce 0.89464 0.78927 0.78440 1.00000
  Ce3 Ce 0.36518 0.73036 0.07741 1.00000
  Ce4 Ce 0.63482 0.26964 0.92259 1.00000
  Ce5 Ce 0.14720 0.29441 0.61422 1.00000
  Ce6 Ce 0.85280 0.70559 0.38578 1.00000
  Pt1 Pt 0.59070 0.18139 0.40593 1.00000
  Pt2 Pt 0.40930 0.81861 0.59407 1.00000
  C1 C 0.86990 0.73980 0.08151 1.00000
  C2 C 0.13010 0.26020 0.91849 1.00000
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