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Pm4ErRh3

Alexandria ALEX

Alex-ID: agm017275402 · Space group: P-1 (#2)

Basic Information

Formula
Pm4ErRh3
Alex-ID
agm017275402
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
414.20
ų
Cell a
6.5302
Å
Cell b
7.4516
Å
Cell c
8.8484
Å
α angle
87.83
°
β angle
78.76
°
γ angle
78.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4ErRh3
Pm
8.00 · 50.0%
Er
2.00 · 12.5%
Rh
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.6500
eV/atom
Corrected total energy
-101.6392
eV
Raw total energy
-101.6392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
11.6872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_157_spg140

Decomposition

Er5Rh3 Pm5Rh3

Computed at

2025-02-06 12:10:49

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: agm017275402).

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 agm017275402
data_agm017275402
_cell_length_a     6.53017
_cell_length_b     7.45163
_cell_length_c     8.84837
_cell_angle_alpha  87.83332
_cell_angle_beta   78.75738
_cell_angle_gamma  78.75904
_cell_volume       414.20171
_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 0.60680 0.09296 0.67526 1.00000
  Pm2 Pm 0.39320 0.90704 0.32474 1.00000
  Pm3 Pm 0.43272 0.28455 0.05594 1.00000
  Pm4 Pm 0.00275 0.30762 0.84040 1.00000
  Pm5 Pm 0.56728 0.71545 0.94406 1.00000
  Pm6 Pm 0.99725 0.69238 0.15960 1.00000
  Pm7 Pm 0.11944 0.82091 0.74071 1.00000
  Pm8 Pm 0.88056 0.17909 0.25929 1.00000
  Er1 Er 0.26818 0.45266 0.46351 1.00000
  Er2 Er 0.73182 0.54734 0.53649 1.00000
  Rh1 Rh 0.21915 0.99762 0.01623 1.00000
  Rh2 Rh 0.78085 0.00238 0.98377 1.00000
  Rh3 Rh 0.60399 0.53226 0.24129 1.00000
  Rh4 Rh 0.39601 0.46774 0.75871 1.00000
  Rh5 Rh 0.96805 0.81950 0.45838 1.00000
  Rh6 Rh 0.03195 0.18050 0.54162 1.00000
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