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Nd3Ho6TmTh2

Alexandria ALEX

Alex-ID: agm004657697 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Ho6TmTh2
Alex-ID
agm004657697
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.65
ų
Cell a
6.1876
Å
Cell b
6.1876
Å
Cell c
11.7795
Å
α angle
95.03
°
β angle
95.03
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ho6TmTh2
Nd
3.00 · 25.0%
Ho
6.00 · 50.0%
Tm
1.00 · 8.3%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-60.8727
eV
Raw total energy
-60.8727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
15.6699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

NdHo2 Ho2Th Nd Tm2Th

Computed at

2022-06-28 03:17:23.928745

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: agm004657697).

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 agm004657697
data_agm004657697
_cell_length_a     6.18761
_cell_length_b     6.18761
_cell_length_c     11.77952
_cell_angle_alpha  95.02988
_cell_angle_beta   95.02988
_cell_angle_gamma  119.96969
_cell_volume       384.64647
_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 0.16647 0.83353 0.50000 1.00000
  Nd2 Nd 0.83353 0.16647 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.91864 0.58198 0.75546 1.00000
  Ho2 Ho 0.74465 0.74465 0.24503 1.00000
  Ho3 Ho 0.08136 0.41802 0.24454 1.00000
  Ho4 Ho 0.58198 0.91864 0.75546 1.00000
  Ho5 Ho 0.25535 0.25535 0.75497 1.00000
  Ho6 Ho 0.41802 0.08136 0.24454 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.33354 0.66646 0.00000 1.00000
  Th2 Th 0.66646 0.33354 0.00000 1.00000
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