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HEAS Data Platform · Materials Science Database

Tb2PmHo9

Alexandria ALEX

Alex-ID: agm005907488 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb2PmHo9
Alex-ID
agm005907488
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
376.58
ų
Cell a
5.0069
Å
Cell b
5.0069
Å
Cell c
15.0215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmHo9
Tb
2.00 · 16.7%
Pm
1.00 · 8.3%
Ho
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
0.0221
eV/atom
Corrected total energy
-54.9567
eV
Raw total energy
-54.9567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0927
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

TbPmHo4 Tb2Ho7 TbHo8

Computed at

2023-07-24 13:10:38.206674

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: agm005907488).

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 agm005907488
data_agm005907488
_cell_length_a     5.00693
_cell_length_b     5.00693
_cell_length_c     15.02151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.57990
_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 0.33396 1.00000
  Tb2 Tb 0.00000 0.00000 0.66604 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.33428 1.00000
  Ho3 Ho 0.50000 0.50000 0.66572 1.00000
  Ho4 Ho 0.50000 0.00000 0.16802 1.00000
  Ho5 Ho 0.50000 0.00000 0.50000 1.00000
  Ho6 Ho 0.50000 0.00000 0.83198 1.00000
  Ho7 Ho 0.00000 0.50000 0.16802 1.00000
  Ho8 Ho 0.00000 0.50000 0.50000 1.00000
  Ho9 Ho 0.00000 0.50000 0.83198 1.00000
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