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Pm5Tm3Rh

Alexandria ALEX

Alex-ID: agm072256283 · Space group: P1 (#1)

Basic Information

Formula
Pm5Tm3Rh
Alex-ID
agm072256283
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
283.17
ų
Cell a
6.3011
Å
Cell b
6.3331
Å
Cell c
7.5627
Å
α angle
107.51
°
β angle
90.86
°
γ angle
99.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Tm3Rh
Pm
5.00 · 55.6%
Tm
3.00 · 33.3%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1497
eV/atom
Formation energy
-0.1031
eV/atom
Corrected total energy
-45.4471
eV
Raw total energy
-45.4470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5624
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5_922_spg8

Decomposition

Tm3Rh Pm

Computed at

2024-09-24 18:57:18.499021

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: agm072256283).

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 agm072256283
data_agm072256283
_cell_length_a     6.30109
_cell_length_b     6.33312
_cell_length_c     7.56273
_cell_angle_alpha  107.50992
_cell_angle_beta   90.85593
_cell_angle_gamma  99.52868
_cell_volume       283.16686
_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 0.42721 0.09702 0.03637 1.00000
  Pm2 Pm 0.87073 0.08928 0.32031 1.00000
  Pm3 Pm 0.13501 0.59350 0.63971 1.00000
  Pm4 Pm 0.88503 0.10942 0.76516 1.00000
  Pm5 Pm 0.11976 0.55884 0.16925 1.00000
  Tm1 Tm 0.60716 0.58109 0.90576 1.00000
  Tm2 Tm 0.37916 0.08992 0.52729 1.00000
  Tm3 Tm 0.62087 0.58914 0.41470 1.00000
  Rh1 Rh 0.00041 0.84870 0.97937 1.00000
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