Navigation

HEAS Data Platform · Materials Science Database

La2Pm9Ho

Alexandria ALEX

Alex-ID: agm003536766 · Space group: P6/mmm (#191)

Basic Information

Formula
La2Pm9Ho
Alex-ID
agm003536766
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
412.10
ų
Cell a
3.5549
Å
Cell b
11.5696
Å
Cell c
11.5696
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm9Ho
La
2.00 · 16.7%
Pm
9.00 · 75.0%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
0.0595
eV/atom
Corrected total energy
-56.4752
eV
Raw total energy
-56.4752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.0514
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C9_9_spg191

Decomposition

Pm3Ho5 LaPm Pm

Computed at

2022-03-18 22:19:47.825870

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: agm003536766).

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 agm003536766
data_agm003536766
_cell_length_a     3.55492
_cell_length_b     11.56963
_cell_length_c     11.56963
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.09679
_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 0.33333 0.66667 1.00000
  La2 La 0.00000 0.66667 0.33333 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.50000 0.33948 0.16974 1.00000
  Pm5 Pm 0.50000 0.16974 0.83026 1.00000
  Pm6 Pm 0.50000 0.16974 0.33948 1.00000
  Pm7 Pm 0.50000 0.83026 0.66052 1.00000
  Pm8 Pm 0.50000 0.83026 0.16974 1.00000
  Pm9 Pm 0.50000 0.66052 0.83026 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
Get direct link