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Pm5(HoTm)3

Alexandria ALEX

Alex-ID: agm008366392 · Space group: P1 (#1)

Basic Information

Formula
Pm5(HoTm)3
Alex-ID
agm008366392
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
353.75
ų
Cell a
6.1729
Å
Cell b
7.9943
Å
Cell c
7.9873
Å
α angle
107.44
°
β angle
104.96
°
γ angle
97.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(HoTm)3
Pm
5.00 · 45.5%
Ho
3.00 · 27.3%
Tm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-50.6810
eV
Raw total energy
-50.6810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2302
Total magnetisation
-0.0033
μB

Additional Information

Prototype ID

A3B3C5_86_spg1

Decomposition

Pm3Ho5 Pm PmTm2

Computed at

2024-05-05 06:17:08.281031

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: agm008366392).

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 agm008366392
data_agm008366392
_cell_length_a     6.17290
_cell_length_b     7.99427
_cell_length_c     7.98729
_cell_angle_alpha  107.43540
_cell_angle_beta   104.96267
_cell_angle_gamma  97.61765
_cell_volume       353.74815
_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
  Pm1 Pm 0.90952 0.36340 0.72786 1.00000
  Pm2 Pm 0.27283 0.63641 0.18146 1.00000
  Pm3 Pm 0.81971 0.54382 0.36371 1.00000
  Pm4 Pm 0.63584 0.90933 0.63597 1.00000
  Pm5 Pm 0.72575 0.72953 0.99996 1.00000
  Ho1 Ho 0.36365 0.45138 0.54488 1.00000
  Ho2 Ho 0.45489 0.26890 0.90932 1.00000
  Ho3 Ho 0.09048 0.00327 0.45445 1.00000
  Tm1 Tm 0.18154 0.82159 0.81899 1.00000
  Tm2 Tm 0.54477 0.09075 0.27147 1.00000
  Tm3 Tm 0.00102 0.18162 0.09192 1.00000
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