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La2Pm(Pr2Nd)3

Alexandria ALEX

Alex-ID: agm021496445 · Space group: P-31m (#162)

Basic Information

Formula
La2Pm(Pr2Nd)3
Alex-ID
agm021496445
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
433.15
ų
Cell a
6.4568
Å
Cell b
6.4568
Å
Cell c
11.9969
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm(Pr2Nd)3
La
2.00 · 16.7%
Pm
1.00 · 8.3%
Pr
6.00 · 50.0%
Nd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
0.0045
eV/atom
Corrected total energy
-57.5724
eV
Raw total energy
-57.5724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
14.7666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_565_spg2

Decomposition

La3PrNd4 Pm2Pr Pm2Nd Pr

Computed at

2025-02-07 07:55:56

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: agm021496445).

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 agm021496445
data_agm021496445
_cell_length_a     6.45680
_cell_length_b     6.45680
_cell_length_c     11.99688
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       433.14540
_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 0.33333 0.66667 0.00000 1.00000
  La2 La 0.66667 0.33333 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.66774 0.25086 1.00000
  Pr2 Pr 0.66774 0.66774 0.74914 1.00000
  Pr3 Pr 0.00000 0.33226 0.74914 1.00000
  Pr4 Pr 0.66774 0.00000 0.25086 1.00000
  Pr5 Pr 0.33226 0.33226 0.25086 1.00000
  Pr6 Pr 0.33226 0.00000 0.74914 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
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