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Pm6Pr2In

Alexandria ALEX

Alex-ID: agm005682299 · Space group: C2/c (#15)

Basic Information

Formula
Pm6Pr2In
Alex-ID
agm005682299
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
599.78
ų
Cell a
9.3066
Å
Cell b
11.0307
Å
Cell c
6.7681
Å
α angle
74.70
°
β angle
95.99
°
γ angle
66.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Pr2In
Pm
12.00 · 66.7%
Pr
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-0.0783
eV/atom
Corrected total energy
-83.0917
eV
Raw total energy
-83.0917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
24.1551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1979_spg2

Decomposition

Pm2Pr Pm5PrIn2 Pm

Computed at

2023-07-08 07:33:08.083991

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: agm005682299).

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 agm005682299
data_agm005682299
_cell_length_a     9.30663
_cell_length_b     11.03068
_cell_length_c     6.76812
_cell_angle_alpha  74.70102
_cell_angle_beta   95.99169
_cell_angle_gamma  66.99131
_cell_volume       599.77859
_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 0.19329 0.43782 0.47615 1.00000
  Pm2 Pm 0.52553 0.10898 0.78515 1.00000
  Pm3 Pm 0.80671 0.56218 0.52385 1.00000
  Pm4 Pm 0.47447 0.89102 0.21485 1.00000
  Pm5 Pm 0.19087 0.11951 0.44125 1.00000
  Pm6 Pm 0.52761 0.44469 0.77777 1.00000
  Pm7 Pm 0.80913 0.88049 0.55875 1.00000
  Pm8 Pm 0.47239 0.55531 0.22223 1.00000
  Pm9 Pm 0.13351 0.89089 0.89329 1.00000
  Pm10 Pm 0.13074 0.56226 0.91384 1.00000
  Pm11 Pm 0.86649 0.10911 0.10671 1.00000
  Pm12 Pm 0.86926 0.43774 0.08616 1.00000
  Pr1 Pr 0.18569 0.76841 0.44966 1.00000
  Pr2 Pr 0.54526 0.76847 0.78165 1.00000
  Pr3 Pr 0.81431 0.23159 0.55034 1.00000
  Pr4 Pr 0.45474 0.23153 0.21835 1.00000
  In1 In 0.85730 0.78480 0.10731 1.00000
  In2 In 0.14270 0.21520 0.89269 1.00000
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