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Pm2Pr3NdP6

Alexandria ALEX

Alex-ID: agm030353134 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr3NdP6
Alex-ID
agm030353134
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.54
ų
Cell a
9.3319
Å
Cell b
9.3319
Å
Cell c
8.3491
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr3NdP6
Pm
2.00 · 16.7%
Pr
3.00 · 25.0%
Nd
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.5334
eV/atom
Corrected total energy
-79.4859
eV
Raw total energy
-79.4859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
2.2289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pr3NdP4 Pm3NdP4 PmPr3P4

Computed at

2025-01-21 18:42:29

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: agm030353134).

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 agm030353134
data_agm030353134
_cell_length_a     9.33193
_cell_length_b     9.33193
_cell_length_c     8.34906
_cell_angle_alpha  77.07334
_cell_angle_beta   102.92666
_cell_angle_gamma  154.15119
_cell_volume       308.54147
_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 0.83312 0.16688 0.16641 1.00000
  Pm2 Pm 0.16688 0.83312 0.83359 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.83338 0.16662 0.66688 1.00000
  Pr3 Pr 0.16662 0.83338 0.33312 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  P1 P 0.33370 0.66630 0.41405 1.00000
  P2 P 0.66761 0.33239 0.08089 1.00000
  P3 P 0.66630 0.33370 0.58595 1.00000
  P4 P 0.00106 0.99894 0.74917 1.00000
  P5 P 0.99894 0.00106 0.25083 1.00000
  P6 P 0.33239 0.66761 0.91911 1.00000
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