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Pm3Nd3Sm4

Alexandria ALEX

Alex-ID: agm005689329 · Space group: Amm2 (#38)

Basic Information

Formula
Pm3Nd3Sm4
Alex-ID
agm005689329
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
350.97
ų
Cell a
3.7823
Å
Cell b
9.6329
Å
Cell c
9.6329
Å
α angle
90.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd3Sm4
Pm
3.00 · 30.0%
Nd
3.00 · 30.0%
Sm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
0.1039
eV/atom
Corrected total energy
-46.4237
eV
Raw total energy
-46.4237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
11.2748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

PmNd3Sm4 Pm2Nd PmSm2

Computed at

2023-06-29 08:41:16.648031

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: agm005689329).

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 agm005689329
data_agm005689329
_cell_length_a     3.78229
_cell_length_b     9.63293
_cell_length_c     9.63293
_cell_angle_alpha  90.03774
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.97162
_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 0.49926 0.99979 1.00000
  Pm2 Pm 0.00000 0.00021 0.50074 1.00000
  Pm3 Pm 0.50000 0.17266 0.82734 1.00000
  Nd1 Nd 0.50000 0.82769 0.17231 1.00000
  Nd2 Nd 0.50000 0.32702 0.32766 1.00000
  Nd3 Nd 0.50000 0.67234 0.67298 1.00000
  Sm1 Sm 0.00000 0.62652 0.37348 1.00000
  Sm2 Sm 0.00000 0.37285 0.62715 1.00000
  Sm3 Sm 0.00000 0.87426 0.87282 1.00000
  Sm4 Sm 0.00000 0.12718 0.12574 1.00000
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