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Pr4ErTm2

Alexandria ALEX

Alex-ID: agm024999567 · Space group: C2/m (#12)

Basic Information

Formula
Pr4ErTm2
Alex-ID
agm024999567
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.73
ų
Cell a
6.2359
Å
Cell b
6.2359
Å
Cell c
8.1261
Å
α angle
82.49
°
β angle
97.51
°
γ angle
131.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4ErTm2
Pr
4.00 · 57.1%
Er
1.00 · 14.3%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-32.4736
eV
Raw total energy
-32.4736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_159_spg65

Decomposition

ErTm2 Pr

Computed at

2025-05-27 10:34:12

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: agm024999567).

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 agm024999567
data_agm024999567
_cell_length_a     6.23590
_cell_length_b     6.23590
_cell_length_c     8.12609
_cell_angle_alpha  82.49007
_cell_angle_beta   97.50993
_cell_angle_gamma  131.35743
_cell_volume       234.73429
_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 0.28609 0.71391 0.85994 1.00000
  Pr2 Pr 0.71391 0.28609 0.14006 1.00000
  Pr3 Pr 0.85807 0.14193 0.57520 1.00000
  Pr4 Pr 0.14193 0.85807 0.42480 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.42922 0.57078 0.28670 1.00000
  Tm2 Tm 0.57078 0.42922 0.71330 1.00000
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