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PmY(HoIn)2

Alexandria ALEX

Alex-ID: agm050427892 · Space group: Pmma (#51)

Basic Information

Formula
PmY(HoIn)2
Alex-ID
agm050427892
Elements
4
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
344.04
ų
Cell a
5.4232
Å
Cell b
6.7499
Å
Cell c
9.3984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY(HoIn)2
Pm
2.00 · 16.7%
Y
2.00 · 16.7%
Ho
4.00 · 33.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.3500
eV/atom
Corrected total energy
-56.0197
eV
Raw total energy
-56.0197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
14.2902
Total magnetisation
1.1002
μB

Additional Information

Prototype ID

ABC2D2_568_spg6

Decomposition

PmY3In2 Pm5HoIn2 Pm5In3 Ho2In

Computed at

2025-02-22 12:11:38

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: agm050427892).

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 agm050427892
data_agm050427892
_cell_length_a     5.42323
_cell_length_b     6.74990
_cell_length_c     9.39841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.04056
_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
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.75000 0.66809 1.00000
  Y2 Y 0.50000 0.25000 0.33191 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.75000 0.16514 1.00000
  Ho3 Ho 0.50000 0.00000 0.00000 1.00000
  Ho4 Ho 0.00000 0.25000 0.83486 1.00000
  In1 In 0.00000 0.75000 0.83689 1.00000
  In2 In 0.50000 0.75000 0.32928 1.00000
  In3 In 0.00000 0.25000 0.16311 1.00000
  In4 In 0.50000 0.25000 0.67072 1.00000
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