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Nd7Ho4Th

Alexandria ALEX

Alex-ID: agm003669978 · Space group: C2/m (#12)

Basic Information

Formula
Nd7Ho4Th
Alex-ID
agm003669978
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.37
ų
Cell a
6.1006
Å
Cell b
9.8185
Å
Cell c
8.6113
Å
α angle
60.36
°
β angle
69.25
°
γ angle
71.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Ho4Th
Nd
7.00 · 58.3%
Ho
4.00 · 33.3%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2445
eV/atom
Formation energy
0.2400
eV/atom
Corrected total energy
-56.2633
eV
Raw total energy
-56.2633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3128
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C7_93_spg12

Decomposition

Ho2Th Nd NdHo2

Computed at

2022-04-20 12:24:42.856569

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: agm003669978).

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 agm003669978
data_agm003669978
_cell_length_a     6.10060
_cell_length_b     9.81850
_cell_length_c     8.61127
_cell_angle_alpha  60.35879
_cell_angle_beta   69.25424
_cell_angle_gamma  71.90047
_cell_volume       413.37278
_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 0.79263 0.88200 0.53274 1.00000
  Nd2 Nd 0.20737 0.11800 0.46726 1.00000
  Nd3 Nd 0.08428 0.55828 0.27317 1.00000
  Nd4 Nd 0.91572 0.44172 0.72683 1.00000
  Nd5 Nd 0.21415 0.76150 0.81021 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.78585 0.23850 0.18979 1.00000
  Ho1 Ho 0.57024 0.30434 0.55519 1.00000
  Ho2 Ho 0.42976 0.69566 0.44481 1.00000
  Ho3 Ho 0.67040 0.62055 0.03864 1.00000
  Ho4 Ho 0.32960 0.37945 0.96136 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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