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Pm3Pr2SmP6

Alexandria ALEX

Alex-ID: agm044484608 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Pr2SmP6
Alex-ID
agm044484608
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.74
ų
Cell a
7.1908
Å
Cell b
7.1908
Å
Cell c
7.1926
Å
α angle
80.42
°
β angle
99.58
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Pr2SmP6
Pm
3.00 · 25.0%
Pr
2.00 · 16.7%
Sm
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.5462
eV/atom
Corrected total energy
-79.5575
eV
Raw total energy
-79.5575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2129
eV
DOS at Fermi level
1.3641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

PrP Pm3SmP4

Computed at

2025-02-06 09:14:56

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: agm044484608).

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 agm044484608
data_agm044484608
_cell_length_a     7.19085
_cell_length_b     7.19085
_cell_length_c     7.19255
_cell_angle_alpha  80.41783
_cell_angle_beta   99.58217
_cell_angle_gamma  60.00711
_cell_volume       303.73952
_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 0.16715 0.16715 0.50000 1.00000
  Pm2 Pm 0.83285 0.83285 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.33353 0.33353 0.00000 1.00000
  Pr2 Pr 0.66647 0.66647 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  P1 P 0.41433 0.91597 0.25219 1.00000
  P2 P 0.24604 0.75396 0.74741 1.00000
  P3 P 0.58567 0.08403 0.74781 1.00000
  P4 P 0.08403 0.58567 0.25219 1.00000
  P5 P 0.75396 0.24604 0.25259 1.00000
  P6 P 0.91597 0.41433 0.74781 1.00000
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