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NdErAu4

Alexandria ALEX

Alex-ID: agm003742018 · Space group: C2/m (#12)

Basic Information

Formula
NdErAu4
Alex-ID
agm003742018
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.94
ų
Cell a
3.7852
Å
Cell b
5.2905
Å
Cell c
7.5985
Å
α angle
80.47
°
β angle
75.68
°
γ angle
111.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErAu4
Nd
1.00 · 16.7%
Er
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.8177
eV/atom
Corrected total energy
-27.3509
eV
Raw total energy
-27.3509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0392
eV
DOS at Fermi level
2.5938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

NdAu2 ErAu2

Computed at

2022-04-18 17:55:17.063856

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: agm003742018).

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 agm003742018
data_agm003742018
_cell_length_a     3.78515
_cell_length_b     5.29051
_cell_length_c     7.59846
_cell_angle_alpha  80.46715
_cell_angle_beta   75.67773
_cell_angle_gamma  111.13097
_cell_volume       131.94111
_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 0.50128 0.49727 0.99814 1.00000
  Er1 Er 0.00131 0.99730 0.49813 1.00000
  Au1 Au 0.65460 0.98963 0.18131 1.00000
  Au2 Au 0.34796 0.00492 0.81499 1.00000
  Au3 Au 0.17571 0.50569 0.65655 1.00000
  Au4 Au 0.82692 0.48892 0.33970 1.00000
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