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NdHo3Ag4

Alexandria ALEX

Alex-ID: agm017243633 · Space group: I4/mmm (#139)

Basic Information

Formula
NdHo3Ag4
Alex-ID
agm017243633
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
195.59
ų
Cell a
5.1374
Å
Cell b
5.1374
Å
Cell c
8.2504
Å
α angle
71.90
°
β angle
108.10
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo3Ag4
Nd
1.00 · 12.5%
Ho
3.00 · 37.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.3063
eV/atom
Corrected total energy
-32.3630
eV
Raw total energy
-32.3630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
3.8570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

NdHo4Ag5 NdHoAg2

Computed at

2025-06-30 16:58:38

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: agm017243633).

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 agm017243633
data_agm017243633
_cell_length_a     5.13737
_cell_length_b     5.13737
_cell_length_c     8.25040
_cell_angle_alpha  71.90395
_cell_angle_beta   108.09605
_cell_angle_gamma  89.92666
_cell_volume       195.58629
_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 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.75245 0.24755 0.00528 1.00000
  Ho3 Ho 0.24755 0.75245 0.99472 1.00000
  Ag1 Ag 0.36912 0.13032 0.23914 1.00000
  Ag2 Ag 0.63088 0.86968 0.76086 1.00000
  Ag3 Ag 0.13032 0.36912 0.76086 1.00000
  Ag4 Ag 0.86968 0.63088 0.23914 1.00000
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