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Nd3Ho8Th3

Alexandria ALEX

Alex-ID: agm005692717 · Space group: Immm (#71)

Basic Information

Formula
Nd3Ho8Th3
Alex-ID
agm005692717
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
457.01
ų
Cell a
5.6494
Å
Cell b
9.6737
Å
Cell c
9.6737
Å
α angle
102.35
°
β angle
73.02
°
γ angle
73.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ho8Th3
Nd
3.00 · 21.4%
Ho
8.00 · 57.1%
Th
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1713
eV/atom
Formation energy
0.1613
eV/atom
Corrected total energy
-70.9547
eV
Raw total energy
-70.9547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3548
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Ho2Th Nd NdHo2

Computed at

2023-06-29 11:09:10.371783

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: agm005692717).

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 agm005692717
data_agm005692717
_cell_length_a     5.64939
_cell_length_b     9.67371
_cell_length_c     9.67371
_cell_angle_alpha  102.35012
_cell_angle_beta   73.02307
_cell_angle_gamma  73.02307
_cell_volume       457.01050
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.80932 0.19066 0.19066 1.00000
  Nd3 Nd 0.19068 0.80934 0.80934 1.00000
  Ho1 Ho 0.65794 0.11730 0.56680 1.00000
  Ho2 Ho 0.34206 0.88270 0.43320 1.00000
  Ho3 Ho 0.65794 0.56680 0.11730 1.00000
  Ho4 Ho 0.34206 0.43320 0.88270 1.00000
  Ho5 Ho 0.84017 0.76361 0.55608 1.00000
  Ho6 Ho 0.15983 0.23639 0.44392 1.00000
  Ho7 Ho 0.84017 0.55608 0.76361 1.00000
  Ho8 Ho 0.15983 0.44392 0.23639 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.81365 0.18635 1.00000
  Th3 Th 1.00000 0.18635 0.81365 1.00000
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