Navigation

HEAS Data Platform · Materials Science Database

Pr2Nd2YHo2

Alexandria ALEX

Alex-ID: agm017158686 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2Nd2YHo2
Alex-ID
agm017158686
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
237.40
ų
Cell a
18.0422
Å
Cell b
18.0422
Å
Cell c
18.0422
Å
α angle
168.40
°
β angle
168.40
°
γ angle
16.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd2YHo2
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Y
1.00 · 14.3%
Ho
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
0.0211
eV/atom
Corrected total energy
-34.5850
eV
Raw total energy
-34.5850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

PrYHo Pr3Nd3Y2 Pr(NdHo3)2 Pr

Computed at

2025-05-18 13:43:09

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: agm017158686).

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 agm017158686
data_agm017158686
_cell_length_a     18.04220
_cell_length_b     18.04220
_cell_length_c     18.04220
_cell_angle_alpha  168.40123
_cell_angle_beta   168.40123
_cell_angle_gamma  16.43139
_cell_volume       237.40131
_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
  Pr1 Pr 0.71287 0.71287 0.00000 1.00000
  Pr2 Pr 0.28713 0.28713 0.00000 1.00000
  Nd1 Nd 0.57123 0.57123 0.00000 1.00000
  Nd2 Nd 0.42877 0.42877 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.85889 0.85889 0.00000 1.00000
  Ho2 Ho 0.14111 0.14111 0.00000 1.00000
Get direct link