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Nd2HoErAg4

Alexandria ALEX

Alex-ID: agm044496752 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd2HoErAg4
Alex-ID
agm044496752
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
199.91
ų
Cell a
5.1656
Å
Cell b
5.1656
Å
Cell c
7.4920
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2HoErAg4
Nd
2.00 · 25.0%
Ho
1.00 · 12.5%
Er
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.2946
eV/atom
Corrected total energy
-32.4481
eV
Raw total energy
-32.4481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
4.7620
Total magnetisation
0.3758
μB

Additional Information

Prototype ID

ABC2D4_85_spg111

Decomposition

NdHoAg2 NdErAg2

Computed at

2024-12-30 20:20:23

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: agm044496752).

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 agm044496752
data_agm044496752
_cell_length_a     5.16562
_cell_length_b     5.16562
_cell_length_c     7.49200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.91364
_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 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.72764 1.00000
  Ag2 Ag 0.00000 0.50000 0.27236 1.00000
  Ag3 Ag 0.50000 0.00000 0.72764 1.00000
  Ag4 Ag 0.50000 0.00000 0.27236 1.00000
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