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CaPr(ThPt2)2

Alexandria ALEX

Alex-ID: agm004850481 · Space group: Fmm2 (#42)

Basic Information

Formula
CaPr(ThPt2)2
Alex-ID
agm004850481
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
202.15
ų
Cell a
5.9049
Å
Cell b
5.9049
Å
Cell c
7.2542
Å
α angle
116.04
°
β angle
116.04
°
γ angle
85.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr(ThPt2)2
Ca
1.00 · 12.5%
Pr
1.00 · 12.5%
Th
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-1.0400
eV/atom
Corrected total energy
-54.3029
eV
Raw total energy
-54.3029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_400_spg23

Decomposition

CaTh3Pt4 CaThPt2 PrPt

Computed at

2022-07-18 01:44:06.051923

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: agm004850481).

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 agm004850481
data_agm004850481
_cell_length_a     5.90495
_cell_length_b     5.90495
_cell_length_c     7.25415
_cell_angle_alpha  116.03811
_cell_angle_beta   116.03811
_cell_angle_gamma  85.49560
_cell_volume       202.14876
_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 0.49929 0.49929 1.00000 1.00000
  Pr1 Pr 0.92071 0.92071 1.00000 1.00000
  Th1 Th 0.16538 0.66538 0.50000 1.00000
  Th2 Th 0.66538 0.16538 0.50000 1.00000
  Pt1 Pt 0.01252 0.40686 0.00000 1.00000
  Pt2 Pt 0.40686 0.01252 0.00000 1.00000
  Pt3 Pt 0.17138 0.17138 0.51558 1.00000
  Pt4 Pt 0.65580 0.65580 0.48442 1.00000
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