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Pm3Pr2Lu7

Alexandria ALEX

Alex-ID: agm101950490 · Space group: R-3 (#148)

Basic Information

Formula
Pm3Pr2Lu7
Alex-ID
agm101950490
Elements
3
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
376.17
ų
Cell a
6.1676
Å
Cell b
6.1683
Å
Cell c
11.9602
Å
α angle
75.06
°
β angle
75.05
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Pr2Lu7
Pm
3.00 · 25.0%
Pr
2.00 · 16.7%
Lu
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
0.0123
eV/atom
Corrected total energy
-55.3188
eV
Raw total energy
-55.3188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
15.5950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_327_spg12

Decomposition

Pm2Pr Pr Lu

Computed at

2025-05-19 01:45:44

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: agm101950490).

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 agm101950490
data_agm101950490
_cell_length_a     6.16759
_cell_length_b     6.16828
_cell_length_c     11.96021
_cell_angle_alpha  75.05744
_cell_angle_beta   75.04821
_cell_angle_gamma  60.00116
_cell_volume       376.16990
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.83339 0.83274 0.50034 1.00000
  Pm3 Pm 0.16661 0.16726 0.49966 1.00000
  Pr1 Pr 0.66706 0.66707 0.99906 1.00000
  Pr2 Pr 0.33294 0.33293 0.00094 1.00000
  Lu1 Lu 0.50000 0.50000 0.50000 1.00000
  Lu2 Lu 0.24958 0.58394 0.25208 1.00000
  Lu3 Lu 0.91366 0.25006 0.25221 1.00000
  Lu4 Lu 0.58350 0.91407 0.25210 1.00000
  Lu5 Lu 0.75042 0.41606 0.74792 1.00000
  Lu6 Lu 0.41650 0.08593 0.74790 1.00000
  Lu7 Lu 0.08634 0.74994 0.74779 1.00000
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