Navigation

HEAS Data Platform · Materials Science Database

Pm5Er3Tm4

Alexandria ALEX

Alex-ID: agm003383641 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Er3Tm4
Alex-ID
agm003383641
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.22
ų
Cell a
5.4676
Å
Cell b
6.3228
Å
Cell c
18.8197
Å
α angle
126.80
°
β angle
81.65
°
γ angle
64.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Er3Tm4
Pm
5.00 · 41.7%
Er
3.00 · 25.0%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2403
eV/atom
Formation energy
0.2339
eV/atom
Corrected total energy
-52.5214
eV
Raw total energy
-52.5214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
16.7099
Total magnetisation
0.3061
μB

Additional Information

Prototype ID

A3B4C5_45_spg12

Decomposition

PmEr2 Pm PmTm2

Computed at

2022-02-12 07:25:36.602545

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: agm003383641).

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 agm003383641
data_agm003383641
_cell_length_a     5.46761
_cell_length_b     6.32281
_cell_length_c     18.81973
_cell_angle_alpha  126.79982
_cell_angle_beta   81.64751
_cell_angle_gamma  64.38185
_cell_volume       389.21594
_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 0.45206 0.70535 0.39053 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.28942 0.38689 0.03426 1.00000
  Pm4 Pm 0.71058 0.61311 0.96574 1.00000
  Pm5 Pm 0.54794 0.29465 0.60947 1.00000
  Er1 Er 0.62280 0.98571 0.76869 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.37720 0.01429 0.23131 1.00000
  Tm1 Tm 0.15874 0.80780 0.87472 1.00000
  Tm2 Tm 0.00213 0.27258 0.72316 1.00000
  Tm3 Tm 0.99787 0.72742 0.27684 1.00000
  Tm4 Tm 0.84126 0.19220 0.12528 1.00000
Get direct link