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Nd3(AlAg)4

Alexandria ALEX

Alex-ID: agm005695986 · Space group: Immm (#71)

Basic Information

Formula
Nd3(AlAg)4
Alex-ID
agm005695986
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
246.85
ų
Cell a
3.7989
Å
Cell b
4.6388
Å
Cell c
14.3256
Å
α angle
80.66
°
β angle
82.40
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(AlAg)4
Nd
3.00 · 27.3%
Al
4.00 · 36.4%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.3395
eV/atom
Corrected total energy
-44.4386
eV
Raw total energy
-44.4386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_125_spg71

Decomposition

Nd3Al7Ag2 NdAlAg Nd14Ag51

Computed at

2023-07-01 23:25:36.543842

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: agm005695986).

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 agm005695986
data_agm005695986
_cell_length_a     3.79887
_cell_length_b     4.63875
_cell_length_c     14.32558
_cell_angle_alpha  80.66061
_cell_angle_beta   82.39758
_cell_angle_gamma  89.97025
_cell_volume       246.85286
_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 0.14536 0.64477 0.70978 1.00000
  Nd2 Nd 0.85467 0.35525 0.29022 1.00000
  Nd3 Nd 0.00001 0.00001 0.00001 1.00000
  Al1 Al 0.54868 0.54787 0.90402 1.00000
  Al2 Al 0.45135 0.45215 0.09598 1.00000
  Al3 Al 0.30966 0.81030 0.38017 1.00000
  Al4 Al 0.69037 0.18973 0.61983 1.00000
  Ag1 Ag 0.59534 0.09491 0.80988 1.00000
  Ag2 Ag 0.25730 0.25745 0.48534 1.00000
  Ag3 Ag 0.74274 0.74258 0.51464 1.00000
  Ag4 Ag 0.40468 0.90511 0.19013 1.00000
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