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PmNdY2Ho5

Alexandria ALEX

Alex-ID: agm005146468 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
PmNdY2Ho5
Alex-ID
agm005146468
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
585.23
ų
Cell a
8.7800
Å
Cell b
8.7800
Å
Cell c
9.8070
Å
α angle
116.59
°
β angle
116.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNdY2Ho5
Pm
2.00 · 11.1%
Nd
2.00 · 11.1%
Y
4.00 · 22.2%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2977
eV/atom
Formation energy
0.2913
eV/atom
Corrected total energy
-85.4398
eV
Raw total energy
-85.4398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Pm(NdY3)2 PmHo8 PmNdHo4 Nd2Ho7

Computed at

2023-01-19 15:04:13.598813

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: agm005146468).

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 agm005146468
data_agm005146468
_cell_length_a     8.78001
_cell_length_b     8.78001
_cell_length_c     9.80698
_cell_angle_alpha  116.59244
_cell_angle_beta   116.59244
_cell_angle_gamma  90.00000
_cell_volume       585.22659
_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 0.25000 0.25000 0.50000 1.00000
  Pm2 Pm 0.75000 0.75000 0.50000 1.00000
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Y1 Y 0.11669 0.38331 0.00000 1.00000
  Y2 Y 0.61669 0.11669 0.00000 1.00000
  Y3 Y 0.38331 0.88331 1.00000 1.00000
  Y4 Y 0.88331 0.61669 0.00000 1.00000
  Ho1 Ho 0.93123 0.43123 0.27175 1.00000
  Ho2 Ho 0.65948 0.15948 0.72825 1.00000
  Ho3 Ho 0.06877 0.56877 0.72825 1.00000
  Ho4 Ho 0.15948 0.06877 0.72825 1.00000
  Ho5 Ho 0.56877 0.65948 0.72825 1.00000
  Ho6 Ho 0.84052 0.93123 0.27175 1.00000
  Ho7 Ho 0.43123 0.34052 0.27175 1.00000
  Ho8 Ho 0.34052 0.84052 0.27175 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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