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Tb(PmHo2)2

Alexandria ALEX

Alex-ID: agm003442174 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb(PmHo2)2
Alex-ID
agm003442174
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
451.37
ų
Cell a
6.0870
Å
Cell b
6.5946
Å
Cell c
11.6600
Å
α angle
90.00
°
β angle
105.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PmHo2)2
Tb
2.00 · 14.3%
Pm
4.00 · 28.6%
Ho
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1403
eV/atom
Formation energy
0.1340
eV/atom
Corrected total energy
-63.0199
eV
Raw total energy
-63.0199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
23.1754
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C4_921_spg11

Decomposition

TbPmHo4 TbPm3Ho4

Computed at

2022-02-18 19:33:26.685739

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: agm003442174).

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 agm003442174
data_agm003442174
_cell_length_a     6.08702
_cell_length_b     6.59461
_cell_length_c     11.66000
_cell_angle_alpha  90.00000
_cell_angle_beta   105.34335
_cell_angle_gamma  90.00000
_cell_volume       451.36754
_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 0.16653 0.75000 0.14051 1.00000
  Tb2 Tb 0.83347 0.25000 0.85949 1.00000
  Pm1 Pm 0.60953 0.75000 0.00859 1.00000
  Pm2 Pm 0.39047 0.25000 0.99141 1.00000
  Pm3 Pm 0.29400 0.25000 0.44765 1.00000
  Pm4 Pm 0.70600 0.75000 0.55235 1.00000
  Ho1 Ho 0.63337 0.49488 0.28871 1.00000
  Ho2 Ho 0.98388 0.75000 0.83662 1.00000
  Ho3 Ho 0.01612 0.25000 0.16338 1.00000
  Ho4 Ho 0.63337 0.00512 0.28871 1.00000
  Ho5 Ho 0.85957 0.25000 0.57504 1.00000
  Ho6 Ho 0.36663 0.99488 0.71129 1.00000
  Ho7 Ho 0.36663 0.50512 0.71129 1.00000
  Ho8 Ho 0.14043 0.75000 0.42496 1.00000
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