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HEAS Data Platform · Materials Science Database

Pm5YTm3

Alexandria ALEX

Alex-ID: agm003566151 · Space group: I4/mcm (#140)

Basic Information

Formula
Pm5YTm3
Alex-ID
agm003566151
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
609.43
ų
Cell a
9.2268
Å
Cell b
9.2268
Å
Cell c
9.6855
Å
α angle
118.45
°
β angle
118.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5YTm3
Pm
10.00 · 55.6%
Y
2.00 · 11.1%
Tm
6.00 · 33.3%

Energy & Stability

Energy above hull
0.3237
eV/atom
Formation energy
0.3178
eV/atom
Corrected total energy
-81.5413
eV
Raw total energy
-81.5413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.6519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_97_spg140

Decomposition

PmY2 Pm5Y PmTm2

Computed at

2022-03-25 09:08:30.522046

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: agm003566151).

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 agm003566151
data_agm003566151
_cell_length_a     9.22684
_cell_length_b     9.22684
_cell_length_c     9.68555
_cell_angle_alpha  118.44533
_cell_angle_beta   118.44533
_cell_angle_gamma  90.00000
_cell_volume       609.42627
_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
  Pm1 Pm 0.07065 0.57065 0.73787 1.00000
  Pm2 Pm 0.66723 0.16723 0.73787 1.00000
  Pm3 Pm 0.16723 0.07065 0.73787 1.00000
  Pm4 Pm 0.57065 0.66723 0.73787 1.00000
  Pm5 Pm 0.92935 0.42935 0.26213 1.00000
  Pm6 Pm 0.33277 0.83277 0.26213 1.00000
  Pm7 Pm 0.83277 0.92935 0.26213 1.00000
  Pm8 Pm 0.42935 0.33277 0.26213 1.00000
  Pm9 Pm 0.50000 0.50000 0.00000 1.00000
  Pm10 Pm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.75000 0.25000 0.50000 1.00000
  Y2 Y 0.25000 0.75000 0.50000 1.00000
  Tm1 Tm 0.60974 0.10974 0.00000 1.00000
  Tm2 Tm 0.39026 0.89026 1.00000 1.00000
  Tm3 Tm 0.89026 0.60974 0.00000 1.00000
  Tm4 Tm 0.10974 0.39026 1.00000 1.00000
  Tm5 Tm 0.25000 0.25000 0.50000 1.00000
  Tm6 Tm 0.75000 0.75000 0.50000 1.00000
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