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NdHo2Ag3

Alexandria ALEX

Alex-ID: agm016532737 · Space group: Imma (#74)

Basic Information

Formula
NdHo2Ag3
Alex-ID
agm016532737
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
295.77
ų
Cell a
8.9822
Å
Cell b
8.9822
Å
Cell c
8.9822
Å
α angle
146.55
°
β angle
131.65
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo2Ag3
Nd
2.00 · 16.7%
Ho
4.00 · 33.3%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.2983
eV/atom
Corrected total energy
-48.5459
eV
Raw total energy
-48.5459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
8.3197
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

NdHo4Ag5 NdHoAg2

Computed at

2025-04-13 12:07:04

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: agm016532737).

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 agm016532737
data_agm016532737
_cell_length_a     8.98215
_cell_length_b     8.98215
_cell_length_c     8.98215
_cell_angle_alpha  146.54716
_cell_angle_beta   131.64941
_cell_angle_gamma  60.07204
_cell_volume       295.76943
_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 0.58177 0.83177 0.75000 1.00000
  Nd2 Nd 0.41823 0.16823 0.25000 1.00000
  Ho1 Ho 0.91582 0.16582 0.75000 1.00000
  Ho2 Ho 0.25272 0.50272 0.75000 1.00000
  Ho3 Ho 0.08418 0.83418 0.25000 1.00000
  Ho4 Ho 0.74728 0.49728 0.25000 1.00000
  Ag1 Ag 0.68297 0.66270 0.02027 1.00000
  Ag2 Ag 0.85758 0.33730 0.52027 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.31703 0.33730 0.97973 1.00000
  Ag5 Ag 0.50000 0.00000 0.50000 1.00000
  Ag6 Ag 0.14242 0.66270 0.47973 1.00000
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