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AcPrPt

Alexandria ALEX

Alex-ID: agm005646506 · Space group: P2_1/c (#14)

Basic Information

Formula
AcPrPt
Alex-ID
agm005646506
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
432.59
ų
Cell a
7.3526
Å
Cell b
7.0155
Å
Cell c
8.3930
Å
α angle
92.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPrPt
Ac
4.00 · 33.3%
Pr
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
-0.7098
eV/atom
Corrected total energy
-68.4388
eV
Raw total energy
-68.4388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
13.1433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10965_spg14

Decomposition

Ac3Pt2 Pr7Pt3 Pr

Computed at

2023-06-18 07:22:24.712439

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: agm005646506).

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 agm005646506
data_agm005646506
_cell_length_a     7.35256
_cell_length_b     7.01549
_cell_length_c     8.39304
_cell_angle_alpha  92.25540
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       432.59311
_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
  Ac1 Ac 0.41633 0.24066 0.88258 1.00000
  Ac2 Ac 0.58367 0.75934 0.11742 1.00000
  Ac3 Ac 0.91633 0.25934 0.61742 1.00000
  Ac4 Ac 0.08367 0.74066 0.38258 1.00000
  Pr1 Pr 0.92409 0.24861 0.11444 1.00000
  Pr2 Pr 0.57591 0.74861 0.61444 1.00000
  Pr3 Pr 0.07591 0.75139 0.88556 1.00000
  Pr4 Pr 0.42409 0.25139 0.38556 1.00000
  Pt1 Pt 0.25583 0.50288 0.63800 1.00000
  Pt2 Pt 0.74417 0.49712 0.36200 1.00000
  Pt3 Pt 0.24417 0.00288 0.13800 1.00000
  Pt4 Pt 0.75583 0.99712 0.86200 1.00000
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