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Nd4Dy2VAg

Alexandria ALEX

Alex-ID: agm012829584 · Space group: Cmmm (#65)

Basic Information

Formula
Nd4Dy2VAg
Alex-ID
agm012829584
Elements
4
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
473.64
ų
Cell a
6.7878
Å
Cell b
6.7878
Å
Cell c
10.6708
Å
α angle
89.93
°
β angle
89.93
°
γ angle
74.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Dy2VAg
Nd
8.00 · 50.0%
Dy
4.00 · 25.0%
V
2.00 · 12.5%
Ag
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2756
eV/atom
Formation energy
0.1950
eV/atom
Corrected total energy
-77.4132
eV
Raw total energy
-77.4132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
19.4866
Total magnetisation
5.9619
μB

Additional Information

Prototype ID

ABC2D4_446_spg12

Decomposition

Nd3Dy5 DyAg Nd V

Computed at

2024-06-02 02:09:32.397039

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: agm012829584).

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 agm012829584
data_agm012829584
_cell_length_a     6.78785
_cell_length_b     6.78785
_cell_length_c     10.67078
_cell_angle_alpha  89.93326
_cell_angle_beta   89.93326
_cell_angle_gamma  74.44009
_cell_volume       473.63534
_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 0.21678 0.78259 0.23664 1.00000
  Nd2 Nd 0.78259 0.21678 0.23664 1.00000
  Nd3 Nd 0.21741 0.78322 0.76336 1.00000
  Nd4 Nd 0.78322 0.21741 0.76336 1.00000
  Nd5 Nd 0.73798 0.73798 0.27890 1.00000
  Nd6 Nd 0.73868 0.73868 0.72075 1.00000
  Nd7 Nd 0.26132 0.26132 0.27925 1.00000
  Nd8 Nd 0.26202 0.26202 0.72110 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
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