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PmNd2Se3

Alexandria ALEX

Alex-ID: agm005647280 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PmNd2Se3
Alex-ID
agm005647280
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
319.43
ų
Cell a
4.1697
Å
Cell b
4.1697
Å
Cell c
21.2147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd2Se3
Pm
2.00 · 16.7%
Nd
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-1.8211
eV/atom
Corrected total energy
-71.3878
eV
Raw total energy
-71.3878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_565_spg194

Decomposition

PmNd4Se5 Pm3NdSe4

Computed at

2023-08-24 21:03:18.327421

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: agm005647280).

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 agm005647280
data_agm005647280
_cell_length_a     4.16967
_cell_length_b     4.16967
_cell_length_c     21.21473
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       319.42702
_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 0.00000 0.00000 0.25000 1.00000
  Pm2 Pm 0.00000 0.00000 0.75000 1.00000
  Nd1 Nd 0.33333 0.66667 0.91742 1.00000
  Nd2 Nd 0.66667 0.33333 0.08258 1.00000
  Nd3 Nd 0.66667 0.33333 0.41742 1.00000
  Nd4 Nd 0.33333 0.66667 0.58258 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.33333 0.66667 0.16609 1.00000
  Se3 Se 0.33333 0.66667 0.33391 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
  Se5 Se 0.66667 0.33333 0.66609 1.00000
  Se6 Se 0.66667 0.33333 0.83391 1.00000
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