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Ca(CePt)4

Alexandria ALEX

Alex-ID: agm003595337 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Ca(CePt)4
Alex-ID
agm003595337
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
489.66
ų
Cell a
7.4537
Å
Cell b
7.4537
Å
Cell c
8.8135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(CePt)4
Ca
2.00 · 11.1%
Ce
8.00 · 44.4%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1515
eV/atom
Formation energy
-0.8145
eV/atom
Corrected total energy
-114.8404
eV
Raw total energy
-114.8404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
41.0420
Total magnetisation
5.5178
μB

Additional Information

Prototype ID

AB4C4_204_spg137

Decomposition

Ca5Pt2 CePt Ce

Computed at

2022-04-04 15:28:17.798281

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: agm003595337).

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 agm003595337
data_agm003595337
_cell_length_a     7.45369
_cell_length_b     7.45369
_cell_length_c     8.81352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       489.65754
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.24329 0.50000 0.85684 1.00000
  Ce2 Ce 0.75671 0.50000 0.85684 1.00000
  Ce3 Ce 0.50000 0.75671 0.14316 1.00000
  Ce4 Ce 0.50000 0.24329 0.14316 1.00000
  Ce5 Ce 0.00000 0.74329 0.35684 1.00000
  Ce6 Ce 0.00000 0.25671 0.35684 1.00000
  Ce7 Ce 0.25671 0.00000 0.64316 1.00000
  Ce8 Ce 0.74329 0.00000 0.64316 1.00000
  Pt1 Pt 0.50000 0.77710 0.80718 1.00000
  Pt2 Pt 0.50000 0.22290 0.80718 1.00000
  Pt3 Pt 0.77710 0.50000 0.19282 1.00000
  Pt4 Pt 0.22290 0.50000 0.19282 1.00000
  Pt5 Pt 0.27710 0.00000 0.30718 1.00000
  Pt6 Pt 0.72290 0.00000 0.30718 1.00000
  Pt7 Pt 0.00000 0.27710 0.69282 1.00000
  Pt8 Pt 0.00000 0.72290 0.69282 1.00000
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