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LaPmY2Ho5

Alexandria ALEX

Alex-ID: agm005153283 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
LaPmY2Ho5
Alex-ID
agm005153283
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
591.71
ų
Cell a
8.8466
Å
Cell b
8.8466
Å
Cell c
9.8129
Å
α angle
116.79
°
β angle
116.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPmY2Ho5
La
2.00 · 11.1%
Pm
2.00 · 11.1%
Y
4.00 · 22.2%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2931
eV/atom
Formation energy
0.2852
eV/atom
Corrected total energy
-85.8597
eV
Raw total energy
-85.8597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.0814
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

PmHo8 LaY2 Pm2Ho7

Computed at

2023-01-19 15:13:24.409117

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: agm005153283).

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 agm005153283
data_agm005153283
_cell_length_a     8.84658
_cell_length_b     8.84658
_cell_length_c     9.81292
_cell_angle_alpha  116.79258
_cell_angle_beta   116.79258
_cell_angle_gamma  90.00000
_cell_volume       591.70606
_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 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Pm1 Pm 0.25000 0.75000 0.50000 1.00000
  Pm2 Pm 0.75000 0.25000 0.50000 1.00000
  Y1 Y 0.11573 0.38427 0.00000 1.00000
  Y2 Y 0.61573 0.11573 0.00000 1.00000
  Y3 Y 0.38427 0.88427 1.00000 1.00000
  Y4 Y 0.88427 0.61573 0.00000 1.00000
  Ho1 Ho 0.92916 0.42916 0.26755 1.00000
  Ho2 Ho 0.66161 0.16161 0.73245 1.00000
  Ho3 Ho 0.07084 0.57084 0.73245 1.00000
  Ho4 Ho 0.16161 0.07084 0.73245 1.00000
  Ho5 Ho 0.57084 0.66161 0.73245 1.00000
  Ho6 Ho 0.83839 0.92916 0.26755 1.00000
  Ho7 Ho 0.42916 0.33839 0.26755 1.00000
  Ho8 Ho 0.33839 0.83839 0.26755 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
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