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Nd8Al2Ag

Alexandria ALEX

Alex-ID: agm005990437 · Space group: Immm (#71)

Basic Information

Formula
Nd8Al2Ag
Alex-ID
agm005990437
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
329.31
ų
Cell a
5.3643
Å
Cell b
7.2639
Å
Cell c
9.5819
Å
α angle
112.27
°
β angle
106.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Al2Ag
Nd
8.00 · 72.7%
Al
2.00 · 18.2%
Ag
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.0954
eV/atom
Corrected total energy
-49.5709
eV
Raw total energy
-49.5709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4080
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_19_spg12

Decomposition

NdAl Nd NdAg

Computed at

2023-09-24 10:37:13

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: agm005990437).

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 agm005990437
data_agm005990437
_cell_length_a     5.36425
_cell_length_b     7.26388
_cell_length_c     9.58187
_cell_angle_alpha  112.27420
_cell_angle_beta   106.25524
_cell_angle_gamma  90.00000
_cell_volume       329.31469
_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 0.63892 0.87164 0.27784 1.00000
  Nd2 Nd 0.36109 0.59379 0.72218 1.00000
  Nd3 Nd 0.19473 0.19474 0.38946 1.00000
  Nd4 Nd 1.00000 0.26659 0.99999 1.00000
  Nd5 Nd 0.80527 0.80526 0.61054 1.00000
  Nd6 Nd 0.63891 0.40621 0.27782 1.00000
  Nd7 Nd 0.36108 0.12836 0.72216 1.00000
  Nd8 Nd 0.00000 0.73341 0.00001 1.00000
  Al1 Al 0.18578 0.68578 0.37156 1.00000
  Al2 Al 0.81422 0.31422 0.62844 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
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