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Ca2PtF

Alexandria ALEX

Alex-ID: agm002824344 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Ca2PtF
Alex-ID
agm002824344
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
175.82
ų
Cell a
6.7891
Å
Cell b
6.7891
Å
Cell c
6.1316
Å
α angle
56.38
°
β angle
56.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PtF
Ca
4.00 · 50.0%
Pt
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2698
eV/atom
Formation energy
-1.8526
eV/atom
Corrected total energy
-37.8465
eV
Raw total energy
-37.8465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Ca3Pt2 CaF2

Computed at

2016-10-31 22:42:20

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: agm002824344).

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 agm002824344
data_agm002824344
_cell_length_a     6.78914
_cell_length_b     6.78914
_cell_length_c     6.13157
_cell_angle_alpha  56.38420
_cell_angle_beta   56.38420
_cell_angle_gamma  90.00000
_cell_volume       175.81703
_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 0.56617 0.12500 0.25000 1.00000
  Ca2 Ca 0.18383 0.62500 0.25000 1.00000
  Ca3 Ca 0.37500 0.43383 0.75000 1.00000
  Ca4 Ca 0.87500 0.81617 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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