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Nd3Ho7Tm2

Alexandria ALEX

Alex-ID: agm005609532 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Ho7Tm2
Alex-ID
agm005609532
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
409.89
ų
Cell a
6.4700
Å
Cell b
6.4700
Å
Cell c
11.9074
Å
α angle
74.24
°
β angle
74.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ho7Tm2
Nd
3.00 · 25.0%
Ho
7.00 · 58.3%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2962
eV/atom
Formation energy
0.2913
eV/atom
Corrected total energy
-51.8142
eV
Raw total energy
-51.8142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
19.7526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_91_spg166

Decomposition

NdHo2 Nd2Ho7 HoTm5

Computed at

2023-06-13 12:24:22.420727

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: agm005609532).

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 agm005609532
data_agm005609532
_cell_length_a     6.47003
_cell_length_b     6.47003
_cell_length_c     11.90737
_cell_angle_alpha  74.23563
_cell_angle_beta   74.23563
_cell_angle_gamma  60.00000
_cell_volume       409.88577
_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 0.00000 1.00000
  Nd2 Nd 0.15630 0.15630 0.53109 1.00000
  Nd3 Nd 0.84370 0.84370 0.46891 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.08259 0.58381 0.74980 1.00000
  Ho3 Ho 0.58381 0.58381 0.74980 1.00000
  Ho4 Ho 0.58381 0.08259 0.74980 1.00000
  Ho5 Ho 0.91741 0.41619 0.25020 1.00000
  Ho6 Ho 0.41619 0.91741 0.25020 1.00000
  Ho7 Ho 0.41619 0.41619 0.25020 1.00000
  Tm1 Tm 0.33320 0.33320 0.00041 1.00000
  Tm2 Tm 0.66680 0.66680 0.99959 1.00000
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