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Pm7Nd2Sm3

Alexandria ALEX

Alex-ID: agm005608644 · Space group: P2/m (#10)

Basic Information

Formula
Pm7Nd2Sm3
Alex-ID
agm005608644
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
415.08
ų
Cell a
3.5939
Å
Cell b
6.4946
Å
Cell c
18.3637
Å
α angle
75.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7Nd2Sm3
Pm
7.00 · 58.3%
Nd
2.00 · 16.7%
Sm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
0.0713
eV/atom
Corrected total energy
-56.1144
eV
Raw total energy
-56.1143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
18.5190
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

Pm Pm2Nd PmSm2

Computed at

2023-06-13 12:24:51.280628

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: agm005608644).

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 agm005608644
data_agm005608644
_cell_length_a     3.59393
_cell_length_b     6.49462
_cell_length_c     18.36369
_cell_angle_alpha  75.55564
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       415.08240
_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 0.24129 0.50183 1.00000
  Pm2 Pm 0.50000 0.75871 0.49817 1.00000
  Pm3 Pm 0.00000 0.56021 0.16540 1.00000
  Pm4 Pm 0.00000 0.00000 0.00000 1.00000
  Pm5 Pm 0.00000 0.43979 0.83460 1.00000
  Pm6 Pm 0.50000 0.94153 0.83244 1.00000
  Pm7 Pm 0.50000 0.05847 0.16756 1.00000
  Nd1 Nd 0.50000 0.61349 0.32934 1.00000
  Nd2 Nd 0.50000 0.38651 0.67066 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.11288 0.33968 1.00000
  Sm3 Sm 0.00000 0.88712 0.66032 1.00000
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