Navigation

HEAS Data Platform · Materials Science Database

Pm3Nd(SmP2)4

Alexandria ALEX

Alex-ID: agm062661908 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Nd(SmP2)4
Alex-ID
agm062661908
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
396.81
ų
Cell a
8.2484
Å
Cell b
8.2484
Å
Cell c
8.2484
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd(SmP2)4
Pm
3.00 · 18.8%
Nd
1.00 · 6.3%
Sm
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-1.5629
eV/atom
Corrected total energy
-106.2041
eV
Raw total energy
-106.2041
eV

Electronic Structure

Indirect band gap
0.0003
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.2542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

PmSm3P4 PmNd3P4 Pm3SmP4

Computed at

2025-01-21 18:48:42

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: agm062661908).

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 agm062661908
data_agm062661908
_cell_length_a     8.24836
_cell_length_b     8.24836
_cell_length_c     8.24836
_cell_angle_alpha  59.99954
_cell_angle_beta   59.99954
_cell_angle_gamma  59.99954
_cell_volume       396.81120
_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 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.50000 0.00000 0.00000 1.00000
  P1 P 0.74977 0.25119 0.25119 1.00000
  P2 P 0.25119 0.74977 0.25119 1.00000
  P3 P 0.24953 0.24953 0.24953 1.00000
  P4 P 0.25119 0.25119 0.74977 1.00000
  P5 P 0.74881 0.74881 0.25023 1.00000
  P6 P 0.75047 0.75047 0.75047 1.00000
  P7 P 0.74881 0.25023 0.74881 1.00000
  P8 P 0.25023 0.74881 0.74881 1.00000
Get direct link