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Pr5ErTm5

Alexandria ALEX

Alex-ID: agm003674591 · Space group: Immm (#71)

Basic Information

Formula
Pr5ErTm5
Alex-ID
agm003674591
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
371.60
ų
Cell a
5.9732
Å
Cell b
9.9396
Å
Cell c
7.0678
Å
α angle
110.75
°
β angle
90.00
°
γ angle
107.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5ErTm5
Pr
5.00 · 45.5%
Er
1.00 · 9.1%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2737
eV/atom
Formation energy
0.2677
eV/atom
Corrected total energy
-47.8959
eV
Raw total energy
-47.8959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
18.4014
Total magnetisation
0.3865
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

ErTm5 Pr

Computed at

2022-04-09 16:21:19.684694

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: agm003674591).

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 agm003674591
data_agm003674591
_cell_length_a     5.97323
_cell_length_b     9.93961
_cell_length_c     7.06777
_cell_angle_alpha  110.74762
_cell_angle_beta   90.00000
_cell_angle_gamma  107.48620
_cell_volume       371.60374
_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 0.82416 0.64832 0.06812 1.00000
  Pr2 Pr 0.82419 0.64838 0.57974 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Pr4 Pr 0.17581 0.35162 0.42026 1.00000
  Pr5 Pr 0.17584 0.35168 0.93188 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.66825 0.33651 0.16885 1.00000
  Tm2 Tm 0.62030 0.24060 0.62099 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.37970 0.75940 0.37901 1.00000
  Tm5 Tm 0.33175 0.66349 0.83115 1.00000
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