Navigation

HEAS Data Platform · Materials Science Database

La3Pm2YEr6

Alexandria ALEX

Alex-ID: agm017304230 · Space group: P-31m (#162)

Basic Information

Formula
La3Pm2YEr6
Alex-ID
agm017304230
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
391.29
ų
Cell a
6.2549
Å
Cell b
6.2549
Å
Cell c
11.5488
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm2YEr6
La
3.00 · 25.0%
Pm
2.00 · 16.7%
Y
1.00 · 8.3%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
0.0004
eV/atom
Corrected total energy
-58.1184
eV
Raw total energy
-58.1184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
15.5403
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3D6_215_spg12

Decomposition

LaEr2 LaY2 PmEr2 LaPm

Computed at

2024-12-04 17:55:28

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: agm017304230).

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 agm017304230
data_agm017304230
_cell_length_a     6.25488
_cell_length_b     6.25488
_cell_length_c     11.54875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       391.29437
_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 0.66667 0.33333 0.50000 1.00000
  La2 La 0.33333 0.66667 0.50000 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.33333 0.66667 0.00000 1.00000
  Pm2 Pm 0.66667 0.33333 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.66593 0.24772 1.00000
  Er2 Er 0.66593 0.66593 0.75228 1.00000
  Er3 Er 0.00000 0.33407 0.75228 1.00000
  Er4 Er 0.66593 0.00000 0.24772 1.00000
  Er5 Er 0.33407 0.33407 0.24772 1.00000
  Er6 Er 0.33407 0.00000 0.75228 1.00000
Get direct link