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CaTaPt2

Alexandria ALEX

Alex-ID: agm002812635 · Space group: I-42d (#122)

Basic Information

Formula
CaTaPt2
Alex-ID
agm002812635
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
174.07
ų
Cell a
7.5171
Å
Cell b
7.5171
Å
Cell c
6.1435
Å
α angle
52.28
°
β angle
52.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTaPt2
Ca
2.00 · 25.0%
Pt
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6129
eV/atom
Formation energy
-0.1458
eV/atom
Corrected total energy
-53.2282
eV
Raw total energy
-53.2282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0752
Total magnetisation
1.8007
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

TaPt Ca2Pt3 Ca3Pt2

Computed at

2016-12-27 02:12:01

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: agm002812635).

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 agm002812635
data_agm002812635
_cell_length_a     7.51712
_cell_length_b     7.51712
_cell_length_c     6.14354
_cell_angle_alpha  52.28093
_cell_angle_beta   52.28093
_cell_angle_gamma  90.00000
_cell_volume       174.07060
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.67502 0.12500 0.25000 1.00000
  Pt2 Pt 0.07498 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.32498 0.75000 1.00000
  Pt4 Pt 0.87500 0.92502 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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