Navigation

HEAS Data Platform · Materials Science Database

NdYHo5Th2

Alexandria ALEX

Alex-ID: agm005176157 · Space group: I4/mcm (#140)

Basic Information

Formula
NdYHo5Th2
Alex-ID
agm005176157
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
592.46
ų
Cell a
8.7546
Å
Cell b
8.7546
Å
Cell c
9.9033
Å
α angle
116.23
°
β angle
116.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdYHo5Th2
Nd
2.00 · 11.1%
Y
2.00 · 11.1%
Ho
10.00 · 55.6%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3398
eV/atom
Formation energy
0.3281
eV/atom
Corrected total energy
-92.0405
eV
Raw total energy
-92.0405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.2625
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Nd3(Y2Ho)2 Nd3(YHo2)2 Ho2Th

Computed at

2023-01-19 20:19:13.024405

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: agm005176157).

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 agm005176157
data_agm005176157
_cell_length_a     8.75460
_cell_length_b     8.75460
_cell_length_c     9.90332
_cell_angle_alpha  116.23178
_cell_angle_beta   116.23178
_cell_angle_gamma  90.00000
_cell_volume       592.45676
_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
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Y1 Y 0.25000 0.25000 0.50000 1.00000
  Y2 Y 0.75000 0.75000 0.50000 1.00000
  Ho1 Ho 0.93100 0.43100 0.27790 1.00000
  Ho2 Ho 0.65311 0.15311 0.72210 1.00000
  Ho3 Ho 0.06900 0.56900 0.72210 1.00000
  Ho4 Ho 0.15311 0.06900 0.72210 1.00000
  Ho5 Ho 0.56900 0.65311 0.72210 1.00000
  Ho6 Ho 0.84689 0.93100 0.27790 1.00000
  Ho7 Ho 0.43100 0.34689 0.27790 1.00000
  Ho8 Ho 0.34689 0.84689 0.27790 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.11945 0.38055 0.00000 1.00000
  Th2 Th 0.61945 0.11945 0.00000 1.00000
  Th3 Th 0.38055 0.88055 1.00000 1.00000
  Th4 Th 0.88055 0.61945 0.00000 1.00000
Get direct link