Navigation

HEAS Data Platform · Materials Science Database

TbPm2(SmEr)2

Alexandria ALEX

Alex-ID: agm024172037 · Space group: C2/m (#12)

Basic Information

Formula
TbPm2(SmEr)2
Alex-ID
agm024172037
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.79
ų
Cell a
6.2136
Å
Cell b
6.2136
Å
Cell c
8.0228
Å
α angle
82.58
°
β angle
97.42
°
γ angle
131.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2(SmEr)2
Tb
1.00 · 14.3%
Pm
2.00 · 28.6%
Sm
2.00 · 28.6%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-32.5682
eV
Raw total energy
-32.5682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_74_spg12

Decomposition

PmSm2 Pm2SmEr6 Tb4Pm3Sm Sm

Computed at

2025-05-07 20:02:54

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: agm024172037).

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 agm024172037
data_agm024172037
_cell_length_a     6.21361
_cell_length_b     6.21361
_cell_length_c     8.02275
_cell_angle_alpha  82.58008
_cell_angle_beta   97.41992
_cell_angle_gamma  131.74439
_cell_volume       228.78622
_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
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.85664 0.14336 0.07158 1.00000
  Pm2 Pm 0.14336 0.85664 0.92842 1.00000
  Sm1 Sm 0.42903 0.57097 0.78195 1.00000
  Sm2 Sm 0.57097 0.42903 0.21805 1.00000
  Er1 Er 0.28525 0.71475 0.35953 1.00000
  Er2 Er 0.71475 0.28525 0.64047 1.00000
Get direct link