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Ca(Pr2Pt)2

Alexandria ALEX

Alex-ID: agm003458022 · Space group: P1 (#1)

Basic Information

Formula
Ca(Pr2Pt)2
Alex-ID
agm003458022
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
424.18
ų
Cell a
6.8856
Å
Cell b
7.1227
Å
Cell c
9.5449
Å
α angle
107.67
°
β angle
106.58
°
γ angle
91.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Pr2Pt)2
Ca
2.00 · 14.3%
Pr
8.00 · 57.1%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
-0.5923
eV/atom
Corrected total energy
-74.9203
eV
Raw total energy
-74.9203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
14.0739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1086_spg1

Decomposition

Pr7Pt3 Ca5Pt2 Pr

Computed at

2022-02-16 09:09:02.692208

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: agm003458022).

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 agm003458022
data_agm003458022
_cell_length_a     6.88562
_cell_length_b     7.12271
_cell_length_c     9.54492
_cell_angle_alpha  107.66705
_cell_angle_beta   106.58469
_cell_angle_gamma  91.53166
_cell_volume       424.18292
_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 0.03924 0.47957 0.51059 1.00000
  Ca2 Ca 0.24462 0.23212 0.99650 1.00000
  Pr1 Pr 0.96003 0.98088 0.19889 1.00000
  Pr2 Pr 0.40460 0.64929 0.33738 1.00000
  Pr3 Pr 0.81098 0.78608 0.74958 1.00000
  Pr4 Pr 0.79066 0.26749 0.73977 1.00000
  Pr5 Pr 0.53371 0.12675 0.32695 1.00000
  Pr6 Pr 0.27085 0.04265 0.61678 1.00000
  Pr7 Pr 0.41156 0.68623 0.89713 1.00000
  Pr8 Pr 0.80108 0.47680 0.15095 1.00000
  Pt1 Pt 0.46790 0.45010 0.58623 1.00000
  Pt2 Pt 0.83075 0.87575 0.45341 1.00000
  Pt3 Pt 0.62202 0.07916 0.93660 1.00000
  Pt4 Pt 0.06200 0.61714 0.99923 1.00000
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