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Pr5Er2Tm5

Alexandria ALEX

Alex-ID: agm005649798 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Er2Tm5
Alex-ID
agm005649798
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.87
ų
Cell a
5.0543
Å
Cell b
10.7578
Å
Cell c
8.0304
Å
α angle
98.59
°
β angle
71.66
°
γ angle
76.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Er2Tm5
Pr
5.00 · 41.7%
Er
2.00 · 16.7%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
0.0255
eV/atom
Corrected total energy
-55.0969
eV
Raw total energy
-55.0969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
16.8613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

ErTm2 ErTm5 Pr

Computed at

2023-06-19 05:51:17.212727

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: agm005649798).

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 agm005649798
data_agm005649798
_cell_length_a     5.05435
_cell_length_b     10.75783
_cell_length_c     8.03040
_cell_angle_alpha  98.59491
_cell_angle_beta   71.65723
_cell_angle_gamma  76.41340
_cell_volume       390.87458
_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 0.66717 0.25172 0.41393 1.00000
  Pr2 Pr 0.99781 0.25086 0.75352 1.00000
  Pr3 Pr 0.00219 0.74914 0.24648 1.00000
  Pr4 Pr 0.33283 0.74828 0.58607 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33211 0.50109 0.83469 1.00000
  Er2 Er 0.66789 0.49891 0.16531 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.66874 0.74654 0.91598 1.00000
  Tm3 Tm 0.33262 0.00005 0.33471 1.00000
  Tm4 Tm 0.66738 0.99995 0.66529 1.00000
  Tm5 Tm 0.33126 0.25346 0.08402 1.00000
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