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TbPmPrHo3

Alexandria ALEX

Alex-ID: agm060544016 · Space group: P2_1/m (#11)

Basic Information

Formula
TbPmPrHo3
Alex-ID
agm060544016
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
390.88
ų
Cell a
9.5874
Å
Cell b
3.6155
Å
Cell c
12.0230
Å
α angle
90.00
°
β angle
110.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPmPrHo3
Tb
2.00 · 16.7%
Pm
2.00 · 16.7%
Pr
2.00 · 16.7%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.0008
eV/atom
Corrected total energy
-55.8150
eV
Raw total energy
-55.8150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
16.3475
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD3_26_spg2

Decomposition

Tb4Pm3Pr TbPmHo4 TbPm3Ho4 Pr

Computed at

2025-01-06 22:02:59

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: agm060544016).

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 agm060544016
data_agm060544016
_cell_length_a     9.58741
_cell_length_b     3.61547
_cell_length_c     12.02300
_cell_angle_alpha  90.00000
_cell_angle_beta   110.29483
_cell_angle_gamma  90.00000
_cell_volume       390.88125
_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 0.68229 0.25000 0.84619 1.00000
  Tb2 Tb 0.31771 0.75000 0.15381 1.00000
  Pm1 Pm 0.37430 0.75000 0.87600 1.00000
  Pm2 Pm 0.62570 0.25000 0.12400 1.00000
  Pr1 Pr 0.87409 0.75000 0.37426 1.00000
  Pr2 Pr 0.12591 0.25000 0.62574 1.00000
  Ho1 Ho 0.93383 0.75000 0.09628 1.00000
  Ho2 Ho 0.56658 0.25000 0.40421 1.00000
  Ho3 Ho 0.18331 0.25000 0.34594 1.00000
  Ho4 Ho 0.06617 0.25000 0.90372 1.00000
  Ho5 Ho 0.81669 0.75000 0.65406 1.00000
  Ho6 Ho 0.43342 0.75000 0.59579 1.00000
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