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NdHo2TmAg4

Alexandria ALEX

Alex-ID: agm004800295 · Space group: R-3m (#166)

Basic Information

Formula
NdHo2TmAg4
Alex-ID
agm004800295
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.48
ų
Cell a
5.1493
Å
Cell b
5.1493
Å
Cell c
8.9761
Å
α angle
73.33
°
β angle
73.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo2TmAg4
Nd
1.00 · 12.5%
Ho
2.00 · 25.0%
Tm
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.3054
eV/atom
Corrected total energy
-32.2491
eV
Raw total energy
-32.2491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
4.9168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Ho2TmAg3 NdHoAg2 NdTmAg2

Computed at

2022-07-12 07:05:24.608645

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: agm004800295).

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 agm004800295
data_agm004800295
_cell_length_a     5.14928
_cell_length_b     5.14928
_cell_length_c     8.97606
_cell_angle_alpha  73.33149
_cell_angle_beta   73.33149
_cell_angle_gamma  60.00000
_cell_volume       194.48157
_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
  Ho1 Ho 0.75143 0.75143 0.74572 1.00000
  Ho2 Ho 0.24857 0.24857 0.25428 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.37938 0.37938 0.86186 1.00000
  Ag2 Ag 0.87266 0.87266 0.38201 1.00000
  Ag3 Ag 0.12734 0.12734 0.61799 1.00000
  Ag4 Ag 0.62062 0.62062 0.13814 1.00000
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