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Pr5(ErTm)3

Alexandria ALEX

Alex-ID: agm005686364 · Space group: P-62m (#189)

Basic Information

Formula
Pr5(ErTm)3
Alex-ID
agm005686364
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
380.19
ų
Cell a
3.4594
Å
Cell b
11.2651
Å
Cell c
11.2651
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(ErTm)3
Pr
5.00 · 45.5%
Er
3.00 · 27.3%
Tm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3173
eV/atom
Formation energy
0.3121
eV/atom
Corrected total energy
-47.5896
eV
Raw total energy
-47.5896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1413
Total magnetisation
0.0050
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

Er2Tm ErTm2 Pr

Computed at

2023-06-23 01:11:34.377898

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: agm005686364).

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 agm005686364
data_agm005686364
_cell_length_a     3.45941
_cell_length_b     11.26506
_cell_length_c     11.26506
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00136
_cell_angle_gamma  89.99947
_cell_volume       380.18885
_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 0.50000 0.66667 0.33333 1.00000
  Pr2 Pr 0.50000 0.33333 0.66667 1.00000
  Pr3 Pr 0.50000 0.33798 0.00000 1.00000
  Pr4 Pr 0.50000 0.66202 0.66202 1.00000
  Pr5 Pr 0.50000 1.00000 0.33798 1.00000
  Er1 Er 0.00000 0.59623 1.00000 1.00000
  Er2 Er 1.00000 0.00000 0.59623 1.00000
  Er3 Er 0.00000 0.40377 0.40377 1.00000
  Tm1 Tm 0.50000 0.84089 0.00000 1.00000
  Tm2 Tm 0.50000 0.15911 0.15911 1.00000
  Tm3 Tm 0.50000 1.00000 0.84089 1.00000
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