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Pm3Nd3Sm2

Alexandria ALEX

Alex-ID: agm009199710 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Pm3Nd3Sm2
Alex-ID
agm009199710
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
275.91
ų
Cell a
5.1644
Å
Cell b
5.1695
Å
Cell c
10.3346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd3Sm2
Pm
3.00 · 37.5%
Nd
3.00 · 37.5%
Sm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
0.0174
eV/atom
Corrected total energy
-37.8767
eV
Raw total energy
-37.8767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
13.3455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_129_spg47

Decomposition

PmNd3Sm4 Pm2Nd Nd

Computed at

2024-05-04 13:37:27.450956

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: agm009199710).

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 agm009199710
data_agm009199710
_cell_length_a     5.16442
_cell_length_b     5.16947
_cell_length_c     10.33457
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.90533
_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 0.50000 0.75054 1.00000
  Pm2 Pm 0.50000 0.50000 0.24946 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.75051 1.00000
  Sm2 Sm 0.00000 0.00000 0.24949 1.00000
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