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Pm2Nd3SmHo6

Alexandria ALEX

Alex-ID: agm017677730 · Space group: P-31m (#162)

Basic Information

Formula
Pm2Nd3SmHo6
Alex-ID
agm017677730
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
391.80
ų
Cell a
6.2479
Å
Cell b
6.2479
Å
Cell c
11.5894
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd3SmHo6
Pm
2.00 · 16.7%
Nd
3.00 · 25.0%
Sm
1.00 · 8.3%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.0005
eV/atom
Corrected total energy
-56.0192
eV
Raw total energy
-56.0192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
14.4936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

PmNd3Ho4 PmSm3Ho4 Pm3SmHo4

Computed at

2024-12-05 11:48:16

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: agm017677730).

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 agm017677730
data_agm017677730
_cell_length_a     6.24792
_cell_length_b     6.24792
_cell_length_c     11.58941
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       391.79927
_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 0.33333 0.66667 0.00000 1.00000
  Pm2 Pm 0.66667 0.33333 0.00000 1.00000
  Nd1 Nd 0.66667 0.33333 0.50000 1.00000
  Nd2 Nd 0.33333 0.66667 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.66674 0.24916 1.00000
  Ho2 Ho 0.66674 0.66674 0.75084 1.00000
  Ho3 Ho 0.00000 0.33326 0.75084 1.00000
  Ho4 Ho 0.66674 0.00000 0.24916 1.00000
  Ho5 Ho 0.33326 0.33326 0.24916 1.00000
  Ho6 Ho 0.33326 0.00000 0.75084 1.00000
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