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Ca3Pt2

Alexandria ALEX

Alex-ID: agm005506045 · Space group: Fddd (#70)

Basic Information

Formula
Ca3Pt2
Alex-ID
agm005506045
Elements
2
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
245.91
ų
Cell a
9.5527
Å
Cell b
8.3793
Å
Cell c
6.1384
Å
α angle
80.69
°
β angle
59.95
°
γ angle
39.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Pt2
Ca
6.00 · 60.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2476
eV/atom
Formation energy
-0.6017
eV/atom
Corrected total energy
-42.3816
eV
Raw total energy
-42.3816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
5.5878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_588_spg43

Decomposition

Ca3Pt2

Computed at

2023-03-19 17:08:42.028257

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: agm005506045).

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 agm005506045
data_agm005506045
_cell_length_a     9.55271
_cell_length_b     8.37934
_cell_length_c     6.13838
_cell_angle_alpha  80.69184
_cell_angle_beta   59.95351
_cell_angle_gamma  39.35466
_cell_volume       245.91231
_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 0.73600 0.53594 0.26381 1.00000
  Ca2 Ca 0.46425 0.26381 0.53594 1.00000
  Ca3 Ca 0.71406 0.51400 0.78575 1.00000
  Ca4 Ca 0.98619 0.78575 0.51400 1.00000
  Ca5 Ca 0.09996 0.90004 0.90004 1.00000
  Ca6 Ca 0.34996 0.15004 0.15004 1.00000
  Pt1 Pt 0.16718 0.96864 0.33157 1.00000
  Pt2 Pt 0.53261 0.33157 0.96864 1.00000
  Pt3 Pt 0.28136 0.08282 0.71739 1.00000
  Pt4 Pt 0.91843 0.71739 0.08282 1.00000
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