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Pm3Nd2SmY6

Alexandria ALEX

Alex-ID: agm019108317 · Space group: P-31m (#162)

Basic Information

Formula
Pm3Nd2SmY6
Alex-ID
agm019108317
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
398.58
ų
Cell a
6.2801
Å
Cell b
6.2801
Å
Cell c
11.6696
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd2SmY6
Pm
3.00 · 25.0%
Nd
2.00 · 16.7%
Sm
1.00 · 8.3%
Y
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.0046
eV/atom
Corrected total energy
-67.3532
eV
Raw total energy
-67.3532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
15.0698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_271_spg12

Decomposition

PmNd3Y4 NdSm5 Pm(NdY3)2 Pm3NdY4

Computed at

2024-12-04 17:27:46

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: agm019108317).

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 agm019108317
data_agm019108317
_cell_length_a     6.28011
_cell_length_b     6.28011
_cell_length_c     11.66957
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       398.58406
_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 0.66667 0.33333 0.50000 1.00000
  Pm2 Pm 0.33333 0.66667 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.33333 0.66667 0.00000 1.00000
  Nd2 Nd 0.66667 0.33333 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33306 0.00000 0.25038 1.00000
  Y2 Y 0.33306 0.33306 0.74962 1.00000
  Y3 Y 0.66694 0.00000 0.74962 1.00000
  Y4 Y 0.00000 0.33306 0.25038 1.00000
  Y5 Y 0.66694 0.66694 0.25038 1.00000
  Y6 Y 0.00000 0.66694 0.74962 1.00000
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