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Nd4Ho3Tm8

Alexandria ALEX

Alex-ID: agm005706607 · Space group: R-3m (#166)

Basic Information

Formula
Nd4Ho3Tm8
Alex-ID
agm005706607
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
485.43
ų
Cell a
6.9085
Å
Cell b
6.9085
Å
Cell c
12.4030
Å
α angle
73.83
°
β angle
73.83
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ho3Tm8
Nd
4.00 · 26.7%
Ho
3.00 · 20.0%
Tm
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
0.1231
eV/atom
Corrected total energy
-66.7508
eV
Raw total energy
-66.7508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.6702
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

NdHo2 HoTm5 Nd

Computed at

2023-06-29 18:25:43.602501

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: agm005706607).

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 agm005706607
data_agm005706607
_cell_length_a     6.90853
_cell_length_b     6.90853
_cell_length_c     12.40300
_cell_angle_alpha  73.82897
_cell_angle_beta   73.82897
_cell_angle_gamma  59.99999
_cell_volume       485.42617
_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 0.33655 0.33655 0.99033 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Nd4 Nd 0.66345 0.66345 0.00967 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.24447 0.24447 0.26660 1.00000
  Tm2 Tm 0.24687 0.74975 0.25364 1.00000
  Tm3 Tm 0.74975 0.74975 0.25364 1.00000
  Tm4 Tm 0.74975 0.24687 0.25364 1.00000
  Tm5 Tm 0.75553 0.75553 0.73340 1.00000
  Tm6 Tm 0.75313 0.25025 0.74636 1.00000
  Tm7 Tm 0.25025 0.25025 0.74636 1.00000
  Tm8 Tm 0.25025 0.75313 0.74636 1.00000
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