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Pa2Fe2Pt

Alexandria ALEX

Alex-ID: agm032000772 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pa2Fe2Pt
Alex-ID
agm032000772
Elements
3
Sites
10
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
174.13
ų
Cell a
3.4688
Å
Cell b
6.8645
Å
Cell c
7.3129
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Fe2Pt
Pa
4.00 · 40.0%
Fe
4.00 · 40.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5020
eV/atom
Corrected total energy
-89.2209
eV
Raw total energy
-89.2209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
11.2729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_597_spg127

Decomposition

Pa2Fe2Pt

Computed at

2024-12-03 02:50:56

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: agm032000772).

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 agm032000772
data_agm032000772
_cell_length_a     3.46878
_cell_length_b     6.86450
_cell_length_c     7.31294
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.13181
_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
  Pa1 Pa 0.50000 0.67007 0.81319 1.00000
  Pa2 Pa 0.50000 0.82993 0.31319 1.00000
  Pa3 Pa 0.50000 0.17007 0.68681 1.00000
  Pa4 Pa 0.50000 0.32993 0.18681 1.00000
  Fe1 Fe 0.00000 0.38523 0.85468 1.00000
  Fe2 Fe 0.00000 0.88523 0.64532 1.00000
  Fe3 Fe 0.00000 0.11477 0.35468 1.00000
  Fe4 Fe 0.00000 0.61477 0.14532 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
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