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HEAS Data Platform · Materials Science Database

Tb3Pm3Ho5

Alexandria ALEX

Alex-ID: agm003375656 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Tb3Pm3Ho5
Alex-ID
agm003375656
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
440.57
ų
Cell a
5.4788
Å
Cell b
9.6361
Å
Cell c
9.6361
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pm3Ho5
Tb
3.00 · 27.3%
Pm
3.00 · 27.3%
Ho
5.00 · 45.5%

Energy & Stability

Energy above hull
0.8139
eV/atom
Formation energy
0.8075
eV/atom
Corrected total energy
-42.1592
eV
Raw total energy
-42.1592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7069
Total magnetisation
0.0139
μB

Additional Information

Prototype ID

A3B3C5_59_spg189

Decomposition

TbPmHo4 TbPm3Ho4 Tb5Pm3

Computed at

2022-02-08 22:50:16.347082

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: agm003375656).

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 agm003375656
data_agm003375656
_cell_length_a     5.47880
_cell_length_b     9.63610
_cell_length_c     9.63610
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       440.57400
_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 0.44909 0.44909 1.00000
  Tb2 Tb 0.00000 0.55091 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.55091 1.00000
  Pm1 Pm 0.50000 0.63366 0.63366 1.00000
  Pm2 Pm 0.50000 0.00000 0.36634 1.00000
  Pm3 Pm 0.50000 0.36634 0.00000 1.00000
  Ho1 Ho 0.50000 0.33333 0.66667 1.00000
  Ho2 Ho 0.50000 0.66667 0.33333 1.00000
  Ho3 Ho 0.50000 0.26758 0.26758 1.00000
  Ho4 Ho 0.50000 0.00000 0.73242 1.00000
  Ho5 Ho 0.50000 0.73242 0.00000 1.00000
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