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HEAS Data Platform · Materials Science Database

Tb3Pm5Er3

Alexandria ALEX

Alex-ID: agm005686586 · Space group: P-62m (#189)

Basic Information

Formula
Tb3Pm5Er3
Alex-ID
agm005686586
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
376.93
ų
Cell a
3.4468
Å
Cell b
11.2371
Å
Cell c
11.2371
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pm5Er3
Tb
3.00 · 27.3%
Pm
5.00 · 45.5%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3296
eV/atom
Formation energy
0.3241
eV/atom
Corrected total energy
-47.7733
eV
Raw total energy
-47.7733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

PmEr2 Tb5Pm3 Pm

Computed at

2023-06-23 01:19:29.937896

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: agm005686586).

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 agm005686586
data_agm005686586
_cell_length_a     3.44678
_cell_length_b     11.23715
_cell_length_c     11.23714
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00116
_cell_angle_gamma  89.99680
_cell_volume       376.92599
_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 1.00000 0.59575 1.00000 1.00000
  Tb2 Tb 1.00000 0.00000 0.59575 1.00000
  Tb3 Tb 0.00000 0.40425 0.40425 1.00000
  Pm1 Pm 0.50000 0.66667 0.33333 1.00000
  Pm2 Pm 0.50000 0.33333 0.66667 1.00000
  Pm3 Pm 0.50001 0.33855 0.00000 1.00000
  Pm4 Pm 0.49999 0.66145 0.66145 1.00000
  Pm5 Pm 0.50000 1.00000 0.33855 1.00000
  Er1 Er 0.49999 0.84067 1.00000 1.00000
  Er2 Er 0.50001 0.15933 0.15933 1.00000
  Er3 Er 0.50000 0.00000 0.84067 1.00000
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