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Nd3(InAg)4

Alexandria ALEX

Alex-ID: agm005707197 · Space group: Immm (#71)

Basic Information

Formula
Nd3(InAg)4
Alex-ID
agm005707197
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
273.82
ų
Cell a
4.6395
Å
Cell b
7.4895
Å
Cell c
9.0277
Å
α angle
114.51
°
β angle
104.89
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-0.3053
eV/atom
Corrected total energy
-40.1585
eV
Raw total energy
-40.1585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Nd3In5 NdInAg2 NdIn3

Computed at

2023-06-29 19:23:36.955229

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: agm005707197).

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 agm005707197
data_agm005707197
_cell_length_a     4.63955
_cell_length_b     7.48946
_cell_length_c     9.02775
_cell_angle_alpha  114.50685
_cell_angle_beta   104.88975
_cell_angle_gamma  90.00001
_cell_volume       273.81531
_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 0.12623 0.12623 0.25246 1.00000
  Nd2 Nd 0.87377 0.87377 0.74754 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  In1 In 0.33084 0.13028 0.66169 1.00000
  In2 In 0.66916 0.46860 0.33831 1.00000
  In3 In 0.66916 0.86971 0.33831 1.00000
  In4 In 0.33084 0.53140 0.66169 1.00000
  Ag1 Ag 0.21480 0.71480 0.42961 1.00000
  Ag2 Ag 0.78520 0.28520 0.57039 1.00000
  Ag3 Ag 0.50000 0.81049 1.00000 1.00000
  Ag4 Ag 0.50000 0.18951 0.00000 1.00000
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