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Ca2Pt3

Alexandria ALEX

Alex-ID: agm005507741 · Space group: Fdd2 (#43)

Basic Information

Formula
Ca2Pt3
Alex-ID
agm005507741
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
218.25
ų
Cell a
13.0431
Å
Cell b
11.9414
Å
Cell c
5.7568
Å
α angle
87.66
°
β angle
66.17
°
γ angle
26.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pt3
Ca
4.00 · 40.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3487
eV/atom
Formation energy
-0.5577
eV/atom
Corrected total energy
-50.1130
eV
Raw total energy
-50.1130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0577
eV
DOS at Fermi level
3.3796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_689_spg43

Decomposition

Ca2Pt3

Computed at

2023-03-20 22:09:52.662395

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: agm005507741).

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 agm005507741
data_agm005507741
_cell_length_a     13.04309
_cell_length_b     11.94145
_cell_length_c     5.75681
_cell_angle_alpha  87.65866
_cell_angle_beta   66.17361
_cell_angle_gamma  26.16773
_cell_volume       218.24888
_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 0.58143 0.28719 0.76228 1.00000
  Ca2 Ca 0.36911 0.76228 0.28719 1.00000
  Ca3 Ca 0.96281 0.66857 0.88089 1.00000
  Ca4 Ca 0.48772 0.88089 0.66857 1.00000
  Pt1 Pt 0.34061 0.51707 0.44378 1.00000
  Pt2 Pt 0.69853 0.44378 0.51707 1.00000
  Pt3 Pt 0.73293 0.90939 0.55147 1.00000
  Pt4 Pt 0.80622 0.55147 0.90939 1.00000
  Pt5 Pt 0.01032 0.98968 0.98968 1.00000
  Pt6 Pt 0.26032 0.23968 0.23968 1.00000
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