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Pm5(NdSm)3

Alexandria ALEX

Alex-ID: agm005685823 · Space group: P-62m (#189)

Basic Information

Formula
Pm5(NdSm)3
Alex-ID
agm005685823
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
464.40
ų
Cell a
5.5846
Å
Cell b
9.7990
Å
Cell c
9.7990
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(NdSm)3
Pm
5.00 · 45.5%
Nd
3.00 · 27.3%
Sm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.7295
eV/atom
Formation energy
0.7269
eV/atom
Corrected total energy
-44.2454
eV
Raw total energy
-44.2454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0857
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A3B3C5_59_spg189

Decomposition

PmNd3Sm4 Pm2Nd PmSm2

Computed at

2023-06-23 00:58:23.318396

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: agm005685823).

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 agm005685823
data_agm005685823
_cell_length_a     5.58463
_cell_length_b     9.79903
_cell_length_c     9.79903
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99990
_cell_angle_gamma  90.00011
_cell_volume       464.39876
_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 0.66667 0.33333 1.00000
  Pm2 Pm 0.50000 0.33333 0.66667 1.00000
  Pm3 Pm 0.50000 0.36572 0.00000 1.00000
  Pm4 Pm 0.50000 0.63428 0.63428 1.00000
  Pm5 Pm 0.50000 0.00000 0.36572 1.00000
  Nd1 Nd 0.00000 0.57638 1.00000 1.00000
  Nd2 Nd 1.00000 1.00000 0.57638 1.00000
  Nd3 Nd 1.00000 0.42362 0.42362 1.00000
  Sm1 Sm 0.50000 0.73097 0.00000 1.00000
  Sm2 Sm 0.50000 0.26903 0.26903 1.00000
  Sm3 Sm 0.50000 0.00000 0.73097 1.00000
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