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TbHo4P5

Alexandria ALEX

Alex-ID: agm015544971 · Space group: R-3m (#166)

Basic Information

Formula
TbHo4P5
Alex-ID
agm015544971
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
225.51
ų
Cell a
16.4208
Å
Cell b
16.4208
Å
Cell c
16.4208
Å
α angle
14.00
°
β angle
14.00
°
γ angle
14.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo4P5
Tb
1.00 · 10.0%
Ho
4.00 · 40.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.6087
eV/atom
Corrected total energy
-66.0829
eV
Raw total energy
-66.0828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2524
eV
DOS at Fermi level
1.0161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_122_spg8

Decomposition

TbHo3P4 HoP

Computed at

2025-02-03 00:20:24

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: agm015544971).

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 agm015544971
data_agm015544971
_cell_length_a     16.42078
_cell_length_b     16.42078
_cell_length_c     16.42078
_cell_angle_alpha  13.99927
_cell_angle_beta   13.99927
_cell_angle_gamma  13.99927
_cell_volume       225.51379
_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 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.09962 0.09962 0.09962 1.00000
  Ho2 Ho 0.69987 0.69987 0.69987 1.00000
  Ho3 Ho 0.30013 0.30013 0.30013 1.00000
  Ho4 Ho 0.90038 0.90038 0.90038 1.00000
  P1 P 0.60027 0.60027 0.60027 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  P3 P 0.39973 0.39973 0.39973 1.00000
  P4 P 0.20054 0.20054 0.20054 1.00000
  P5 P 0.79946 0.79946 0.79946 1.00000
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