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DyEr(PaFe2)2

Alexandria ALEX

Alex-ID: agm043603233 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
DyEr(PaFe2)2
Alex-ID
agm043603233
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.23
ų
Cell a
4.1988
Å
Cell b
4.1988
Å
Cell c
10.3234
Å
α angle
78.25
°
β angle
101.75
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr(PaFe2)2
Dy
1.00 · 12.5%
Er
1.00 · 12.5%
Pa
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.1912
eV/atom
Corrected total energy
-63.5439
eV
Raw total energy
-63.5439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.5022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

Er3(PaFe2)2 ErFe2 Dy2PaFe2 PaFe

Computed at

2025-07-01 20:11:13

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: agm043603233).

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 agm043603233
data_agm043603233
_cell_length_a     4.19876
_cell_length_b     4.19876
_cell_length_c     10.32336
_cell_angle_alpha  78.25037
_cell_angle_beta   101.74963
_cell_angle_gamma  119.97754
_cell_volume       153.22785
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.75078 0.24922 0.25171 1.00000
  Pa2 Pa 0.24922 0.75078 0.74829 1.00000
  Fe1 Fe 0.40049 0.59951 0.20061 1.00000
  Fe2 Fe 0.89849 0.10151 0.69611 1.00000
  Fe3 Fe 0.10151 0.89849 0.30389 1.00000
  Fe4 Fe 0.59951 0.40049 0.79939 1.00000
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