Navigation

HEAS Data Platform · Materials Science Database

Pm6ErTm

Alexandria ALEX

Alex-ID: agm003772691 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm6ErTm
Alex-ID
agm003772691
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
266.26
ų
Cell a
5.1061
Å
Cell b
5.1061
Å
Cell c
10.2125
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6ErTm
Pm
6.00 · 75.0%
Er
1.00 · 12.5%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
0.0163
eV/atom
Corrected total energy
-37.4077
eV
Raw total energy
-37.4077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
12.5286
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

PmEr2 Pm PmTm2

Computed at

2022-04-20 05:49:53.654113

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: agm003772691).

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 agm003772691
data_agm003772691
_cell_length_a     5.10608
_cell_length_b     5.10608
_cell_length_c     10.21253
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.26125
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.50000 0.00000 0.25037 1.00000
  Pm4 Pm 0.50000 0.00000 0.74963 1.00000
  Pm5 Pm 0.00000 0.50000 0.25037 1.00000
  Pm6 Pm 0.00000 0.50000 0.74963 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
Get direct link