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HEAS Data Platform · Materials Science Database

Pm5Er3Tm

Alexandria ALEX

Alex-ID: agm005961937 · Space group: Cmcm (#63)

Basic Information

Formula
Pm5Er3Tm
Alex-ID
agm005961937
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
598.59
ų
Cell a
8.5368
Å
Cell b
7.6799
Å
Cell c
10.9828
Å
α angle
90.01
°
β angle
90.00
°
γ angle
123.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Er3Tm
Pm
10.00 · 55.6%
Er
6.00 · 33.3%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2620
eV/atom
Formation energy
0.2575
eV/atom
Corrected total energy
-79.1921
eV
Raw total energy
-79.1921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
21.6659
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB3C5_445_spg63

Decomposition

PmEr2 Pm PmTm2

Computed at

2023-08-05 21:03:02.595511

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: agm005961937).

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 agm005961937
data_agm005961937
_cell_length_a     8.53682
_cell_length_b     7.67988
_cell_length_c     10.98277
_cell_angle_alpha  90.01136
_cell_angle_beta   90.00000
_cell_angle_gamma  123.76524
_cell_volume       598.59293
_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 0.33640 0.00000 0.75000 1.00000
  Pm2 Pm 0.53566 0.71800 0.97160 1.00000
  Pm3 Pm 0.81730 0.28224 0.97149 1.00000
  Pm4 Pm 0.46434 0.28200 0.02840 1.00000
  Pm5 Pm 0.53506 0.71776 0.52851 1.00000
  Pm6 Pm 0.66360 0.00000 0.25000 1.00000
  Pm7 Pm 0.18234 0.71800 0.47160 1.00000
  Pm8 Pm 0.81766 0.28200 0.52840 1.00000
  Pm9 Pm 0.46494 0.28224 0.47149 1.00000
  Pm10 Pm 0.18270 0.71776 0.02851 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.79785 0.58357 0.24983 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.20215 0.41643 0.75017 1.00000
  Er5 Er 0.78572 0.58357 0.74983 1.00000
  Er6 Er 0.21428 0.41643 0.25017 1.00000
  Tm1 Tm 0.76202 0.00000 0.75000 1.00000
  Tm2 Tm 0.23798 0.00000 0.25000 1.00000
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