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Pm3Al3Rh

Alexandria ALEX

Alex-ID: agm005946643 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Al3Rh
Alex-ID
agm005946643
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.57
ų
Cell a
3.9215
Å
Cell b
6.1670
Å
Cell c
15.0056
Å
α angle
82.48
°
β angle
82.49
°
γ angle
71.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Al3Rh
Pm
6.00 · 42.9%
Al
6.00 · 42.9%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.5428
eV/atom
Corrected total energy
-73.2790
eV
Raw total energy
-73.2790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
11.5007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_545_spg12

Decomposition

PmAlRh PmAl

Computed at

2023-08-04 15:37:40.671421

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: agm005946643).

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 agm005946643
data_agm005946643
_cell_length_a     3.92150
_cell_length_b     6.16701
_cell_length_c     15.00559
_cell_angle_alpha  82.48279
_cell_angle_beta   82.49180
_cell_angle_gamma  71.46149
_cell_volume       339.57162
_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 0.51884 0.34983 0.61249 1.00000
  Pm2 Pm 0.48116 0.65017 0.38751 1.00000
  Pm3 Pm 0.26011 0.24018 0.23960 1.00000
  Pm4 Pm 0.73989 0.75982 0.76040 1.00000
  Pm5 Pm 0.37641 0.32575 0.92143 1.00000
  Pm6 Pm 0.62359 0.67425 0.07857 1.00000
  Al1 Al 0.82116 0.82214 0.53553 1.00000
  Al2 Al 0.17884 0.17786 0.46447 1.00000
  Al3 Al 0.09522 0.88467 0.92490 1.00000
  Al4 Al 0.90478 0.11533 0.07510 1.00000
  Al5 Al 0.97659 0.81783 0.22900 1.00000
  Al6 Al 0.02341 0.18217 0.77100 1.00000
  Rh1 Rh 0.78272 0.05875 0.37580 1.00000
  Rh2 Rh 0.21728 0.94125 0.62420 1.00000
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