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Pm3Nd3Sm8

Alexandria ALEX

Alex-ID: agm005692120 · Space group: Immm (#71)

Basic Information

Formula
Pm3Nd3Sm8
Alex-ID
agm005692120
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
485.32
ų
Cell a
5.7545
Å
Cell b
9.8785
Å
Cell c
9.8785
Å
α angle
102.44
°
β angle
73.05
°
γ angle
73.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd3Sm8
Pm
3.00 · 21.4%
Nd
3.00 · 21.4%
Sm
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
0.1084
eV/atom
Corrected total energy
-64.8390
eV
Raw total energy
-64.8390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
19.2411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

PmNd3Sm4 PmSm2

Computed at

2023-06-29 10:52:53.046499

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: agm005692120).

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 agm005692120
data_agm005692120
_cell_length_a     5.75446
_cell_length_b     9.87849
_cell_length_c     9.87849
_cell_angle_alpha  102.44012
_cell_angle_beta   73.04838
_cell_angle_gamma  73.04837
_cell_volume       485.32306
_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 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.81619 0.18381 1.00000
  Pm3 Pm 1.00000 0.18381 0.81619 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.80353 0.19708 0.19708 1.00000
  Nd3 Nd 0.19647 0.80292 0.80292 1.00000
  Sm1 Sm 0.66003 0.11831 0.56190 1.00000
  Sm2 Sm 0.33997 0.88169 0.43810 1.00000
  Sm3 Sm 0.66003 0.56190 0.11831 1.00000
  Sm4 Sm 0.33997 0.43810 0.88169 1.00000
  Sm5 Sm 0.83857 0.76463 0.55798 1.00000
  Sm6 Sm 0.16143 0.23537 0.44202 1.00000
  Sm7 Sm 0.83857 0.55798 0.76463 1.00000
  Sm8 Sm 0.16143 0.44202 0.23537 1.00000
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