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La3Pm2NdSe6

Alexandria ALEX

Alex-ID: agm034274206 · Space group: C2/m (#12)

Basic Information

Formula
La3Pm2NdSe6
Alex-ID
agm034274206
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.93
ų
Cell a
9.5450
Å
Cell b
9.5450
Å
Cell c
8.4585
Å
α angle
76.86
°
β angle
103.14
°
γ angle
154.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm2NdSe6
La
3.00 · 25.0%
Pm
2.00 · 16.7%
Nd
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.9223
eV/atom
Corrected total energy
-73.0668
eV
Raw total energy
-73.0668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
6.5677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

LaPm4Se5 La4NdSe5 La2Nd3Se5

Computed at

2025-01-25 04:01:46

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: agm034274206).

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 agm034274206
data_agm034274206
_cell_length_a     9.54504
_cell_length_b     9.54504
_cell_length_c     8.45849
_cell_angle_alpha  76.86197
_cell_angle_beta   103.13803
_cell_angle_gamma  154.04916
_cell_volume       327.92752
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.83382 0.16618 0.16681 1.00000
  La3 La 0.16618 0.83382 0.83319 1.00000
  Pm1 Pm 0.83353 0.16647 0.66695 1.00000
  Pm2 Pm 0.16647 0.83353 0.33305 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.33418 0.66582 0.91199 1.00000
  Se2 Se 0.66848 0.33152 0.57908 1.00000
  Se3 Se 0.66582 0.33418 0.08801 1.00000
  Se4 Se 0.00192 0.99808 0.24791 1.00000
  Se5 Se 0.99808 0.00192 0.75209 1.00000
  Se6 Se 0.33152 0.66848 0.42092 1.00000
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