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PmPr3Pt2

Alexandria ALEX

Alex-ID: agm005605148 · Space group: Pmc2_1 (#26)

Basic Information

Formula
PmPr3Pt2
Alex-ID
agm005605148
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
350.57
ų
Cell a
3.8986
Å
Cell b
8.8095
Å
Cell c
10.2073
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr3Pt2
Pm
2.00 · 16.7%
Pr
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-0.7438
eV/atom
Corrected total energy
-71.4825
eV
Raw total energy
-71.4824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
13.1827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2076_spg26

Decomposition

Pr7Pt3 Pm5Pt3 PmPt

Computed at

2023-08-24 10:03:38.330767

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: agm005605148).

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 agm005605148
data_agm005605148
_cell_length_a     3.89863
_cell_length_b     8.80948
_cell_length_c     10.20731
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.56875
_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
  Pm1 Pm 0.50000 0.50296 0.55536 1.00000
  Pm2 Pm 0.50000 0.00296 0.44464 1.00000
  Pr1 Pr 0.00000 0.49662 0.94264 1.00000
  Pr2 Pr 0.00000 0.99662 0.05736 1.00000
  Pr3 Pr 0.50000 0.67070 0.22337 1.00000
  Pr4 Pr 0.50000 0.17070 0.77663 1.00000
  Pr5 Pr 0.00000 0.32995 0.27972 1.00000
  Pr6 Pr 0.00000 0.82995 0.72028 1.00000
  Pt1 Pt 0.50000 0.77006 0.93498 1.00000
  Pt2 Pt 0.50000 0.27006 0.06502 1.00000
  Pt3 Pt 0.00000 0.22970 0.56280 1.00000
  Pt4 Pt 0.00000 0.72970 0.43720 1.00000
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