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Pm2Nd3Sm7

Alexandria ALEX

Alex-ID: agm005608635 · Space group: P2/m (#10)

Basic Information

Formula
Pm2Nd3Sm7
Alex-ID
agm005608635
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
437.73
ų
Cell a
5.6655
Å
Cell b
6.1920
Å
Cell c
12.4883
Å
α angle
92.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd3Sm7
Pm
2.00 · 16.7%
Nd
3.00 · 25.0%
Sm
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2903
eV/atom
Formation energy
0.2886
eV/atom
Corrected total energy
-53.4194
eV
Raw total energy
-53.4194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
18.2854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_105_spg10

Decomposition

NdSm5 PmNd3Sm4 PmSm2

Computed at

2023-06-13 12:31:34.380704

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: agm005608635).

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 agm005608635
data_agm005608635
_cell_length_a     5.66554
_cell_length_b     6.19203
_cell_length_c     12.48826
_cell_angle_alpha  92.37147
_cell_angle_beta   89.99979
_cell_angle_gamma  90.00082
_cell_volume       437.72717
_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 0.61327 0.28268 1.00000
  Pm2 Pm 0.50000 0.38673 0.71732 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.93767 0.33871 1.00000
  Nd3 Nd 1.00000 0.06233 0.66129 1.00000
  Sm1 Sm 0.50001 0.23695 0.44796 1.00000
  Sm2 Sm 0.50000 0.76305 0.55204 1.00000
  Sm3 Sm 1.00000 0.44248 0.17994 1.00000
  Sm4 Sm 0.00000 0.00000 0.00000 1.00000
  Sm5 Sm 0.00000 0.55752 0.82006 1.00000
  Sm6 Sm 0.50000 0.91739 0.83388 1.00000
  Sm7 Sm 0.50000 0.08261 0.16612 1.00000
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