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Pr5Er3Tm4

Alexandria ALEX

Alex-ID: agm011929136 · Space group: P-1 (#2)

Basic Information

Formula
Pr5Er3Tm4
Alex-ID
agm011929136
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
392.10
ų
Cell a
6.2534
Å
Cell b
7.2339
Å
Cell c
9.6267
Å
α angle
112.10
°
β angle
102.62
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Er3Tm4
Pr
5.00 · 41.7%
Er
3.00 · 25.0%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
0.0067
eV/atom
Corrected total energy
-55.4140
eV
Raw total energy
-55.4140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
16.2278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_128_spg2

Decomposition

Er2Tm ErTm2 Pr

Computed at

2025-04-01 18:03:20

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: agm011929136).

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 agm011929136
data_agm011929136
_cell_length_a     6.25341
_cell_length_b     7.23388
_cell_length_c     9.62673
_cell_angle_alpha  112.09682
_cell_angle_beta   102.61723
_cell_angle_gamma  90.02774
_cell_volume       392.10025
_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 0.77652 0.41679 0.83575 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.99738 0.75280 0.50320 1.00000
  Pr4 Pr 0.00262 0.24720 0.49680 1.00000
  Pr5 Pr 0.22348 0.58321 0.16425 1.00000
  Er1 Er 0.27770 0.67232 0.83668 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.72230 0.32768 0.16332 1.00000
  Tm1 Tm 0.71986 0.83622 0.16439 1.00000
  Tm2 Tm 0.77958 0.91969 0.83795 1.00000
  Tm3 Tm 0.22041 0.08031 0.16205 1.00000
  Tm4 Tm 0.28014 0.16378 0.83561 1.00000
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