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Pm3Ho3Tm

Alexandria ALEX

Alex-ID: agm005880098 · Space group: R-3 (#148)

Basic Information

Formula
Pm3Ho3Tm
Alex-ID
agm005880098
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
475.69
ų
Cell a
6.1986
Å
Cell b
6.1986
Å
Cell c
14.7369
Å
α angle
77.86
°
β angle
77.86
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ho3Tm
Pm
6.00 · 42.9%
Ho
6.00 · 42.9%
Tm
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
0.1648
eV/atom
Corrected total energy
-62.6105
eV
Raw total energy
-62.6105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
21.3178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_698_spg148

Decomposition

Pm3Ho5 Pm PmTm2

Computed at

2023-08-06 13:49:46.841118

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: agm005880098).

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 agm005880098
data_agm005880098
_cell_length_a     6.19861
_cell_length_b     6.19861
_cell_length_c     14.73693
_cell_angle_alpha  77.85960
_cell_angle_beta   77.85946
_cell_angle_gamma  59.99979
_cell_volume       475.69265
_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 0.19984 0.86886 0.39316 1.00000
  Pm2 Pm 0.53814 0.19984 0.39316 1.00000
  Pm3 Pm 0.86886 0.53814 0.39316 1.00000
  Pm4 Pm 0.13114 0.46186 0.60684 1.00000
  Pm5 Pm 0.46186 0.80016 0.60684 1.00000
  Pm6 Pm 0.80016 0.13114 0.60684 1.00000
  Ho1 Ho 0.93573 0.26918 0.19303 1.00000
  Ho2 Ho 0.60206 0.93573 0.19303 1.00000
  Ho3 Ho 0.26918 0.60206 0.19303 1.00000
  Ho4 Ho 0.73082 0.39794 0.80697 1.00000
  Ho5 Ho 0.39794 0.06427 0.80697 1.00000
  Ho6 Ho 0.06427 0.73082 0.80697 1.00000
  Tm1 Tm 0.66668 0.66668 0.99994 1.00000
  Tm2 Tm 0.33332 0.33332 0.00006 1.00000
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