Navigation

HEAS Data Platform · Materials Science Database

Pm2NdYHo5

Alexandria ALEX

Alex-ID: agm005146470 · Space group: I4/mcm (#140)

Basic Information

Formula
Pm2NdYHo5
Alex-ID
agm005146470
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
588.91
ų
Cell a
8.7461
Å
Cell b
8.7461
Å
Cell c
9.8751
Å
α angle
116.28
°
β angle
116.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NdYHo5
Pm
4.00 · 22.2%
Nd
2.00 · 11.1%
Y
2.00 · 11.1%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2725
eV/atom
Formation energy
0.2657
eV/atom
Corrected total energy
-82.4753
eV
Raw total energy
-82.4753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pm2NdY6 Pm2Ho7 PmNdHo4 Pm3NdHo4

Computed at

2023-01-19 20:21:05.324750

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: agm005146470).

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 agm005146470
data_agm005146470
_cell_length_a     8.74609
_cell_length_b     8.74609
_cell_length_c     9.87511
_cell_angle_alpha  116.28491
_cell_angle_beta   116.28491
_cell_angle_gamma  90.00000
_cell_volume       588.90924
_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 0.11607 0.38393 0.00000 1.00000
  Pm2 Pm 0.61607 0.11607 0.00000 1.00000
  Pm3 Pm 0.38393 0.88393 1.00000 1.00000
  Pm4 Pm 0.88393 0.61607 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Ho1 Ho 0.92656 0.42656 0.27359 1.00000
  Ho2 Ho 0.65297 0.15297 0.72641 1.00000
  Ho3 Ho 0.07344 0.57344 0.72641 1.00000
  Ho4 Ho 0.15297 0.07344 0.72641 1.00000
  Ho5 Ho 0.57344 0.65297 0.72641 1.00000
  Ho6 Ho 0.84703 0.92656 0.27359 1.00000
  Ho7 Ho 0.42656 0.34703 0.27359 1.00000
  Ho8 Ho 0.34703 0.84703 0.27359 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
Get direct link