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Pr2FeCu4B2Pt

Alexandria ALEX

Alex-ID: agm011306540 · Space group: Cm (#8)

Basic Information

Formula
Pr2FeCu4B2Pt
Alex-ID
agm011306540
Elements
5
Sites
20
Space group
Cm (#8)
Crystal system
monoclinic
Volume
316.56
ų
Cell a
8.8917
Å
Cell b
8.8917
Å
Cell c
4.0574
Å
α angle
84.93
°
β angle
84.93
°
γ angle
83.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2FeCu4B2Pt
Pr
4.00 · 20.0%
Fe
2.00 · 10.0%
Cu
8.00 · 40.0%
B
4.00 · 20.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.4084
eV/atom
Formation energy
-0.0023
eV/atom
Corrected total energy
-108.2727
eV
Raw total energy
-108.2727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
13.9165
Total magnetisation
4.6224
μB

Additional Information

Prototype ID

ABC2D2E4_44_spg127

Decomposition

PrCu5 Pr(FeB)4 PrPt PrB4 Cu

Computed at

2024-06-24 11:52:50.230309

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: agm011306540).

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 agm011306540
data_agm011306540
_cell_length_a     8.89172
_cell_length_b     8.89172
_cell_length_c     4.05742
_cell_angle_alpha  84.92851
_cell_angle_beta   84.92851
_cell_angle_gamma  83.62640
_cell_volume       316.55797
_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
  Pr1 Pr 0.63584 0.11312 0.55922 1.00000
  Pr2 Pr 0.11312 0.63584 0.55922 1.00000
  Pr3 Pr 0.13981 0.13981 0.60191 1.00000
  Pr4 Pr 0.57983 0.57983 0.50399 1.00000
  Fe1 Fe 0.87242 0.38451 0.51987 1.00000
  Fe2 Fe 0.38451 0.87242 0.51987 1.00000
  Cu1 Cu 0.82808 0.59215 0.94099 1.00000
  Cu2 Cu 0.91120 0.15239 0.15522 1.00000
  Cu3 Cu 0.34916 0.70145 0.03317 1.00000
  Cu4 Cu 0.39194 0.06356 0.05185 1.00000
  Cu5 Cu 0.06356 0.39194 0.05185 1.00000
  Cu6 Cu 0.70145 0.34916 0.03317 1.00000
  Cu7 Cu 0.15239 0.91120 0.15522 1.00000
  Cu8 Cu 0.59215 0.82808 0.94099 1.00000
  B1 B 0.29909 0.45136 0.08905 1.00000
  B2 B 0.45136 0.29909 0.08905 1.00000
  B3 B 0.79805 0.79805 0.57591 1.00000
  B4 B 0.93199 0.93199 0.49273 1.00000
  Pt1 Pt 0.87435 0.87435 0.02400 1.00000
  Pt2 Pt 0.35546 0.35546 0.60048 1.00000
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