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La2PmNd3Er2

Alexandria ALEX

Alex-ID: agm108387828 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La2PmNd3Er2
Alex-ID
agm108387828
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
273.76
ų
Cell a
6.2734
Å
Cell b
3.6715
Å
Cell c
12.0674
Å
α angle
90.00
°
β angle
99.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmNd3Er2
La
2.00 · 25.0%
Pm
1.00 · 12.5%
Nd
3.00 · 37.5%
Er
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
0.0149
eV/atom
Corrected total energy
-37.9289
eV
Raw total energy
-37.9289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
11.6285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3_148_spg38

Decomposition

LaEr2 Pm2NdEr6 La3Nd5 LaPm

Computed at

2025-07-01 22:04:51

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: agm108387828).

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 agm108387828
data_agm108387828
_cell_length_a     6.27337
_cell_length_b     3.67153
_cell_length_c     12.06742
_cell_angle_alpha  90.00000
_cell_angle_beta   99.95247
_cell_angle_gamma  90.00000
_cell_volume       273.76438
_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 0.00000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.74997 0.00000 0.24969 1.00000
  Nd2 Nd 0.25003 0.00000 0.75031 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.75020 0.50000 0.75060 1.00000
  Er2 Er 0.24980 0.50000 0.24940 1.00000
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