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Pr5Er2Tm3

Alexandria ALEX

Alex-ID: agm005607798 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Pr5Er2Tm3
Alex-ID
agm005607798
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
678.58
ų
Cell a
10.0414
Å
Cell b
10.0425
Å
Cell c
11.3017
Å
α angle
129.47
°
β angle
129.46
°
γ angle
64.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Er2Tm3
Pr
10.00 · 50.0%
Er
4.00 · 20.0%
Tm
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
0.1759
eV/atom
Corrected total energy
-89.4011
eV
Raw total energy
-89.4011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
33.1956
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C5_281_spg15

Decomposition

Er2Tm ErTm2 Pr

Computed at

2023-06-26 09:40:34.135857

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: agm005607798).

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 agm005607798
data_agm005607798
_cell_length_a     10.04139
_cell_length_b     10.04247
_cell_length_c     11.30172
_cell_angle_alpha  129.46541
_cell_angle_beta   129.46339
_cell_angle_gamma  64.48971
_cell_volume       678.57832
_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 0.27100 0.52100 0.04201 1.00000
  Pr2 Pr 0.72900 0.47900 0.95799 1.00000
  Pr3 Pr 0.02144 0.77144 0.54288 1.00000
  Pr4 Pr 0.51925 0.26925 0.53850 1.00000
  Pr5 Pr 0.97856 0.22856 0.45712 1.00000
  Pr6 Pr 0.48075 0.73075 0.46150 1.00000
  Pr7 Pr 0.88390 0.63725 0.76337 1.00000
  Pr8 Pr 0.11610 0.36275 0.23663 1.00000
  Pr9 Pr 0.37948 0.12613 0.76337 1.00000
  Pr10 Pr 0.62052 0.87387 0.23663 1.00000
  Er1 Er 0.78269 0.03530 0.76006 1.00000
  Er2 Er 0.21731 0.96470 0.23994 1.00000
  Er3 Er 0.47737 0.72476 0.76006 1.00000
  Er4 Er 0.52263 0.27524 0.23994 1.00000
  Tm1 Tm 0.22670 0.97670 0.95340 1.00000
  Tm2 Tm 0.77330 0.02330 0.04660 1.00000
  Tm3 Tm 0.71968 0.47022 0.24861 1.00000
  Tm4 Tm 0.28032 0.52978 0.75139 1.00000
  Tm5 Tm 0.02893 0.77839 0.24862 1.00000
  Tm6 Tm 0.97107 0.22161 0.75138 1.00000
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