Navigation

HEAS Data Platform · Materials Science Database

PmEr2(TmSc)2

Alexandria ALEX

Alex-ID: agm017442989 · Space group: C2/m (#12)

Basic Information

Formula
PmEr2(TmSc)2
Alex-ID
agm017442989
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.60
ų
Cell a
8.2246
Å
Cell b
8.2246
Å
Cell c
8.4488
Å
α angle
61.77
°
β angle
118.23
°
γ angle
155.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr2(TmSc)2
Pm
1.00 · 14.3%
Er
2.00 · 28.6%
Tm
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
0.0289
eV/atom
Corrected total energy
-35.2802
eV
Raw total energy
-35.2802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8762
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2D2_47_spg2

Decomposition

PmEr2 ErTm5 Sc PmTm2

Computed at

2025-05-28 02:05:43

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: agm017442989).

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 agm017442989
data_agm017442989
_cell_length_a     8.22461
_cell_length_b     8.22461
_cell_length_c     8.44882
_cell_angle_alpha  61.76647
_cell_angle_beta   118.23353
_cell_angle_gamma  155.85447
_cell_volume       204.60434
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.63821 0.36179 0.82353 1.00000
  Er2 Er 0.36179 0.63821 0.17647 1.00000
  Tm1 Tm 0.70499 0.29501 0.29732 1.00000
  Tm2 Tm 0.29501 0.70499 0.70268 1.00000
  Sc1 Sc 0.07034 0.92966 0.43389 1.00000
  Sc2 Sc 0.92966 0.07034 0.56611 1.00000
Get direct link