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Nd8Ag2Ir3

Alexandria ALEX

Alex-ID: agm005642001 · Space group: Cmmm (#65)

Basic Information

Formula
Nd8Ag2Ir3
Alex-ID
agm005642001
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
376.90
ų
Cell a
4.9790
Å
Cell b
10.1717
Å
Cell c
9.0154
Å
α angle
124.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Ag2Ir3
Nd
8.00 · 61.5%
Ag
2.00 · 15.4%
Ir
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-0.3376
eV/atom
Corrected total energy
-74.8536
eV
Raw total energy
-74.8536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Nd5AgIr2 NdAg

Computed at

2023-06-15 12:57:31.091814

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: agm005642001).

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 agm005642001
data_agm005642001
_cell_length_a     4.97901
_cell_length_b     10.17174
_cell_length_c     9.01537
_cell_angle_alpha  124.36249
_cell_angle_beta   89.99879
_cell_angle_gamma  90.00000
_cell_volume       376.90285
_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 0.99997 0.61379 0.22628 1.00000
  Nd2 Nd 0.00003 0.38621 0.77372 1.00000
  Nd3 Nd 0.99999 0.11562 0.23009 1.00000
  Nd4 Nd 0.00001 0.88438 0.76991 1.00000
  Nd5 Nd 0.50003 0.64001 0.77117 1.00000
  Nd6 Nd 0.50003 0.12968 0.77033 1.00000
  Nd7 Nd 0.49997 0.87032 0.22967 1.00000
  Nd8 Nd 0.49997 0.35999 0.22883 1.00000
  Ag1 Ag 0.50003 0.25736 0.51451 1.00000
  Ag2 Ag 0.49997 0.74264 0.48549 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 1.00000 0.25693 0.99989 1.00000
  Ir3 Ir 0.00000 0.74307 0.00011 1.00000
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