Navigation

HEAS Data Platform · Materials Science Database

Nd4Ho2Th3

Alexandria ALEX

Alex-ID: agm003337367 · Space group: P3m1 (#156)

Basic Information

Formula
Nd4Ho2Th3
Alex-ID
agm003337367
Elements
3
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
301.78
ų
Cell a
3.5857
Å
Cell b
3.5857
Å
Cell c
27.1019
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ho2Th3
Nd
4.00 · 44.4%
Ho
2.00 · 22.2%
Th
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
0.0934
eV/atom
Corrected total energy
-49.6732
eV
Raw total energy
-49.6732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
18.0658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_294_spg156

Decomposition

HoTh Nd Th

Computed at

2022-02-02 03:25:51.238278

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: agm003337367).

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 agm003337367
data_agm003337367
_cell_length_a     3.58572
_cell_length_b     3.58572
_cell_length_c     27.10186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       301.77524
_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 0.00000 0.00000 0.54640 1.00000
  Nd2 Nd 0.66667 0.33333 0.43021 1.00000
  Nd3 Nd 0.66667 0.33333 0.21215 1.00000
  Nd4 Nd 0.00000 0.00000 0.76658 1.00000
  Ho1 Ho 0.66667 0.33333 0.08704 1.00000
  Ho2 Ho 0.66667 0.33333 0.87522 1.00000
  Th1 Th 0.00000 0.00000 0.98335 1.00000
  Th2 Th 0.00000 0.00000 0.32043 1.00000
  Th3 Th 0.66667 0.33333 0.65579 1.00000
Get direct link