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LuPa3Fe2

Alexandria ALEX

Alex-ID: agm102181728 · Space group: P-3m1 (#164)

Basic Information

Formula
LuPa3Fe2
Alex-ID
agm102181728
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
138.82
ų
Cell a
6.6294
Å
Cell b
6.6294
Å
Cell c
3.6415
Å
α angle
89.95
°
β angle
90.05
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuPa3Fe2
Lu
1.00 · 16.7%
Pa
3.00 · 50.0%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1516
eV/atom
Formation energy
-0.0554
eV/atom
Corrected total energy
-50.2747
eV
Raw total energy
-50.2747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
9.8580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Pa2Fe PaFe Lu

Computed at

2025-05-16 19:16:29

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: agm102181728).

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 agm102181728
data_agm102181728
_cell_length_a     6.62937
_cell_length_b     6.62937
_cell_length_c     3.64153
_cell_angle_alpha  89.94909
_cell_angle_beta   90.05091
_cell_angle_gamma  119.84471
_cell_volume       138.81510
_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
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.33283 0.66717 0.07475 1.00000
  Fe2 Fe 0.66717 0.33283 0.92525 1.00000
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