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Pr5YEr2Tm

Alexandria ALEX

Alex-ID: agm005154063 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Pr5YEr2Tm
Alex-ID
agm005154063
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
632.17
ų
Cell a
7.9784
Å
Cell b
7.9784
Å
Cell c
11.4218
Å
α angle
110.44
°
β angle
110.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5YEr2Tm
Pr
10.00 · 55.6%
Y
2.00 · 11.1%
Er
4.00 · 22.2%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3061
eV/atom
Formation energy
0.3017
eV/atom
Corrected total energy
-82.5299
eV
Raw total energy
-82.5299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7908
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Er2Tm PrY2 Pr

Computed at

2023-01-19 22:19:50.055182

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: agm005154063).

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 agm005154063
data_agm005154063
_cell_length_a     7.97835
_cell_length_b     7.97835
_cell_length_c     11.42181
_cell_angle_alpha  110.44203
_cell_angle_beta   110.44203
_cell_angle_gamma  90.00000
_cell_volume       632.16760
_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 0.92640 0.42640 0.26410 1.00000
  Pr2 Pr 0.66230 0.16230 0.73590 1.00000
  Pr3 Pr 0.07360 0.57360 0.73590 1.00000
  Pr4 Pr 0.16230 0.07360 0.73590 1.00000
  Pr5 Pr 0.57360 0.66230 0.73590 1.00000
  Pr6 Pr 0.83770 0.92640 0.26410 1.00000
  Pr7 Pr 0.42640 0.33770 0.26410 1.00000
  Pr8 Pr 0.33770 0.83770 0.26410 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.25000 0.25000 0.50000 1.00000
  Y2 Y 0.75000 0.75000 0.50000 1.00000
  Er1 Er 0.12903 0.37097 0.00000 1.00000
  Er2 Er 0.62903 0.12903 0.00000 1.00000
  Er3 Er 0.37097 0.87097 1.00000 1.00000
  Er4 Er 0.87097 0.62903 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
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