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PmNd3Sm2

Alexandria ALEX

Alex-ID: agm021003375 · Space group: Cmmm (#65)

Basic Information

Formula
PmNd3Sm2
Alex-ID
agm021003375
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
208.16
ų
Cell a
8.1895
Å
Cell b
8.1895
Å
Cell c
5.1672
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd3Sm2
Pm
1.00 · 16.7%
Nd
3.00 · 50.0%
Sm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-28.4095
eV
Raw total energy
-28.4095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
8.9817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2231_spg65

Decomposition

PmNd3Sm4 Pm2Nd Nd

Computed at

2025-04-15 07:00:40

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: agm021003375).

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 agm021003375
data_agm021003375
_cell_length_a     8.18945
_cell_length_b     8.18945
_cell_length_c     5.16724
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.08220
_cell_volume       208.16288
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.16680 0.83320 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.83320 0.16680 0.50000 1.00000
  Sm1 Sm 0.33319 0.66681 0.00000 1.00000
  Sm2 Sm 0.66681 0.33319 0.00000 1.00000
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