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La3(Pm2Ho)2

Alexandria ALEX

Alex-ID: agm003333353 · Space group: P3m1 (#156)

Basic Information

Formula
La3(Pm2Ho)2
Alex-ID
agm003333353
Elements
3
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
313.77
ų
Cell a
3.6388
Å
Cell b
3.6388
Å
Cell c
27.3628
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(Pm2Ho)2
La
3.00 · 33.3%
Pm
4.00 · 44.4%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
0.0735
eV/atom
Corrected total energy
-42.2801
eV
Raw total energy
-42.2800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1636
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C4_294_spg156

Decomposition

Pm3Ho5 Pm2Ho7 LaPm

Computed at

2022-02-18 13:06:50.062204

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: agm003333353).

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 agm003333353
data_agm003333353
_cell_length_a     3.63881
_cell_length_b     3.63881
_cell_length_c     27.36278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       313.76908
_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 0.98414 1.00000
  La2 La 0.00000 0.00000 0.31974 1.00000
  La3 La 0.66667 0.33333 0.65482 1.00000
  Pm1 Pm 0.00000 0.00000 0.54173 1.00000
  Pm2 Pm 0.66667 0.33333 0.43482 1.00000
  Pm3 Pm 0.66667 0.33333 0.21151 1.00000
  Pm4 Pm 0.00000 0.00000 0.76914 1.00000
  Ho1 Ho 0.66667 0.33333 0.08909 1.00000
  Ho2 Ho 0.66667 0.33333 0.87217 1.00000
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