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NdHo5Tm6

Alexandria ALEX

Alex-ID: agm006118744 · Space group: C2/m (#12)

Basic Information

Formula
NdHo5Tm6
Alex-ID
agm006118744
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.59
ų
Cell a
6.0952
Å
Cell b
6.0910
Å
Cell c
11.6446
Å
α angle
85.00
°
β angle
79.97
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo5Tm6
Tm
6.00 · 50.0%
Nd
1.00 · 8.3%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
0.0239
eV/atom
Corrected total energy
-54.2074
eV
Raw total energy
-54.2074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
16.2462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_54_spg12

Decomposition

HoTm2 Nd2Ho7 HoTm5

Computed at

2023-09-02 08:10:38.935982

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: agm006118744).

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 agm006118744
data_agm006118744
_cell_length_a     6.09519
_cell_length_b     6.09096
_cell_length_c     11.64459
_cell_angle_alpha  85.00083
_cell_angle_beta   79.97011
_cell_angle_gamma  59.97707
_cell_volume       368.58590
_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
  Tm1 Tm 0.58264 0.33387 0.25157 1.00000
  Tm2 Tm 0.08349 0.33387 0.74843 1.00000
  Tm3 Tm 0.74948 1.00000 0.74860 1.00000
  Tm4 Tm 0.25052 0.00000 0.25140 1.00000
  Tm5 Tm 0.91651 0.66613 0.25157 1.00000
  Tm6 Tm 0.41736 0.66613 0.74843 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.16691 0.66619 0.50000 1.00000
  Ho2 Ho 0.33330 0.33339 0.00000 1.00000
  Ho3 Ho 0.50000 0.00000 0.50000 1.00000
  Ho4 Ho 0.66670 0.66661 1.00000 1.00000
  Ho5 Ho 0.83309 0.33381 0.50000 1.00000
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