Navigation

HEAS Data Platform · Materials Science Database

Nd5Ho5Th2

Alexandria ALEX

Alex-ID: agm005664568 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Ho5Th2
Alex-ID
agm005664568
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.04
ų
Cell a
5.0762
Å
Cell b
10.7972
Å
Cell c
8.0623
Å
α angle
98.32
°
β angle
71.65
°
γ angle
76.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Ho5Th2
Nd
5.00 · 41.7%
Ho
5.00 · 41.7%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
0.0358
eV/atom
Corrected total energy
-61.1700
eV
Raw total energy
-61.1700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
16.4912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Ho2Th Nd NdHo2

Computed at

2023-06-19 04:03:09.973537

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: agm005664568).

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 agm005664568
data_agm005664568
_cell_length_a     5.07619
_cell_length_b     10.79720
_cell_length_c     8.06227
_cell_angle_alpha  98.32159
_cell_angle_beta   71.65057
_cell_angle_gamma  76.40428
_cell_volume       396.03766
_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 0.66681 0.25219 0.41419 1.00000
  Nd2 Nd 0.99546 0.25434 0.75475 1.00000
  Nd3 Nd 0.00454 0.74566 0.24525 1.00000
  Nd4 Nd 0.33319 0.74781 0.58581 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.67025 0.74417 0.91532 1.00000
  Ho3 Ho 0.33462 0.99783 0.33294 1.00000
  Ho4 Ho 0.66538 0.00217 0.66706 1.00000
  Ho5 Ho 0.32975 0.25583 0.08468 1.00000
  Th1 Th 0.32965 0.50177 0.83893 1.00000
  Th2 Th 0.67035 0.49823 0.16107 1.00000
Get direct link