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ErPaFe10

Alexandria ALEX

Alex-ID: agm005599166 · Space group: Pmmm (#47)

Basic Information

Formula
ErPaFe10
Alex-ID
agm005599166
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
169.46
ų
Cell a
3.9976
Å
Cell b
4.9573
Å
Cell c
8.5513
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPaFe10
Er
1.00 · 8.3%
Pa
1.00 · 8.3%
Fe
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.0647
eV/atom
Corrected total energy
-99.4648
eV
Raw total energy
-99.4648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
12.5971
Total magnetisation
-19.2173
μB

Additional Information

Prototype ID

ABC10_0_spg47

Decomposition

PaFe2 ErFe3 Fe

Computed at

2023-06-09 05:49:35.043464

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: agm005599166).

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 agm005599166
data_agm005599166
_cell_length_a     3.99762
_cell_length_b     4.95727
_cell_length_c     8.55128
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.46300
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.33586 1.00000
  Fe2 Fe 0.00000 0.50000 0.83063 1.00000
  Fe3 Fe 0.00000 0.50000 0.16937 1.00000
  Fe4 Fe 0.00000 0.00000 0.66414 1.00000
  Fe5 Fe 0.50000 0.00000 0.50000 1.00000
  Fe6 Fe 0.50000 0.50000 0.00000 1.00000
  Fe7 Fe 0.50000 0.24926 0.24904 1.00000
  Fe8 Fe 0.50000 0.75074 0.75096 1.00000
  Fe9 Fe 0.50000 0.75074 0.24904 1.00000
  Fe10 Fe 0.50000 0.24926 0.75096 1.00000
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