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Nd3HoTm8

Alexandria ALEX

Alex-ID: agm006014372 · Space group: I-42m (#121)

Basic Information

Formula
Nd3HoTm8
Alex-ID
agm006014372
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
426.55
ų
Cell a
8.3392
Å
Cell b
8.3392
Å
Cell c
8.3392
Å
α angle
95.22
°
β angle
117.03
°
γ angle
117.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3HoTm8
Nd
3.00 · 25.0%
Ho
1.00 · 8.3%
Tm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.6501
eV/atom
Formation energy
0.6440
eV/atom
Corrected total energy
-46.9401
eV
Raw total energy
-46.9401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3919
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C8_304_spg8

Decomposition

HoTm5 Nd NdTm2

Computed at

2023-09-08 12:41:33.671920

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: agm006014372).

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 agm006014372
data_agm006014372
_cell_length_a     8.33918
_cell_length_b     8.33918
_cell_length_c     8.33919
_cell_angle_alpha  95.22259
_cell_angle_beta   117.03183
_cell_angle_gamma  117.03208
_cell_volume       426.54667
_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 0.50000 0.75000 0.25000 1.00000
  Nd2 Nd 0.50000 0.25000 0.75000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.48802 0.23248 0.23248 1.00000
  Tm2 Tm 0.51198 0.74446 0.74446 1.00000
  Tm3 Tm 0.00000 0.76752 0.25554 1.00000
  Tm4 Tm 0.00000 0.25554 0.76752 1.00000
  Tm5 Tm 0.25167 0.37060 0.37060 1.00000
  Tm6 Tm 0.74833 0.11893 0.11893 1.00000
  Tm7 Tm 0.00000 0.62940 0.88107 1.00000
  Tm8 Tm 1.00000 0.88107 0.62940 1.00000
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