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La2PmHo9

Alexandria ALEX

Alex-ID: agm005902249 · Space group: P4/mmm (#123)

Basic Information

Formula
La2PmHo9
Alex-ID
agm005902249
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
387.83
ų
Cell a
5.0567
Å
Cell b
5.0567
Å
Cell c
15.1673
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmHo9
La
2.00 · 16.7%
Pm
1.00 · 8.3%
Ho
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
0.0306
eV/atom
Corrected total energy
-55.4451
eV
Raw total energy
-55.4451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3817
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

PmHo8 Pm2Ho7 LaHo2

Computed at

2023-07-24 09:56:03.923158

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: agm005902249).

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 agm005902249
data_agm005902249
_cell_length_a     5.05671
_cell_length_b     5.05671
_cell_length_c     15.16734
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       387.83352
_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 0.00000 0.33381 1.00000
  La2 La 0.00000 0.00000 0.66619 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.33208 1.00000
  Ho3 Ho 0.50000 0.50000 0.66792 1.00000
  Ho4 Ho 0.50000 0.00000 0.16440 1.00000
  Ho5 Ho 0.50000 0.00000 0.50000 1.00000
  Ho6 Ho 0.50000 0.00000 0.83560 1.00000
  Ho7 Ho 0.00000 0.50000 0.16440 1.00000
  Ho8 Ho 0.00000 0.50000 0.50000 1.00000
  Ho9 Ho 0.00000 0.50000 0.83560 1.00000
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