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NdSmAu

Alexandria ALEX

Alex-ID: agm005670080 · Space group: P-62m (#189)

Basic Information

Formula
NdSmAu
Alex-ID
agm005670080
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
521.29
ų
Cell a
7.8138
Å
Cell b
7.8138
Å
Cell c
9.8589
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSmAu
Nd
6.00 · 33.3%
Sm
6.00 · 33.3%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.4919
eV/atom
Corrected total energy
-85.4932
eV
Raw total energy
-85.4932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

NdSm3Au2 Nd2Au

Computed at

2023-06-17 22:03:00.403948

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: agm005670080).

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 agm005670080
data_agm005670080
_cell_length_a     7.81377
_cell_length_b     7.81377
_cell_length_c     9.85893
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       521.29319
_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 1.00000 0.26326 0.00000 1.00000
  Nd2 Nd 0.73674 0.73674 0.00000 1.00000
  Nd3 Nd 0.26326 0.00000 0.00000 1.00000
  Nd4 Nd 1.00000 0.26326 0.50000 1.00000
  Nd5 Nd 0.73674 0.73674 0.50000 1.00000
  Nd6 Nd 0.26326 0.00000 0.50000 1.00000
  Sm1 Sm 0.99997 0.59433 0.25000 1.00000
  Sm2 Sm 0.40567 0.40564 0.25000 1.00000
  Sm3 Sm 0.59436 0.00003 0.25000 1.00000
  Sm4 Sm 0.40564 0.40567 0.75000 1.00000
  Sm5 Sm 0.00003 0.59436 0.75000 1.00000
  Sm6 Sm 0.59433 0.99997 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.25000 1.00000
  Au2 Au 0.00000 0.00000 0.75000 1.00000
  Au3 Au 0.66667 0.33333 0.99996 1.00000
  Au4 Au 0.66667 0.33333 0.50004 1.00000
  Au5 Au 0.33333 0.66667 0.00004 1.00000
  Au6 Au 0.33333 0.66667 0.49996 1.00000
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