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NdErCu3

Alexandria ALEX

Alex-ID: agm005828958 · Space group: Cmcm (#63)

Basic Information

Formula
NdErCu3
Alex-ID
agm005828958
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
204.22
ų
Cell a
3.7270
Å
Cell b
4.3084
Å
Cell c
12.8541
Å
α angle
90.00
°
β angle
98.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdErCu3
Nd
2.00 · 20.0%
Er
2.00 · 20.0%
Cu
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.1913
eV/atom
Corrected total energy
-45.5433
eV
Raw total energy
-45.5433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4829_spg63

Decomposition

ErCu2 NdCu

Computed at

2023-07-03 16:34:32.637391

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: agm005828958).

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 agm005828958
data_agm005828958
_cell_length_a     3.72697
_cell_length_b     4.30839
_cell_length_c     12.85409
_cell_angle_alpha  90.00000
_cell_angle_beta   98.33567
_cell_angle_gamma  90.00000
_cell_volume       204.22073
_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 0.92724 0.75000 0.85448 1.00000
  Nd2 Nd 0.07276 0.25000 0.14552 1.00000
  Er1 Er 0.20538 0.75000 0.41076 1.00000
  Er2 Er 0.79462 0.25000 0.58924 1.00000
  Cu1 Cu 0.62126 0.75000 0.24253 1.00000
  Cu2 Cu 0.37874 0.25000 0.75747 1.00000
  Cu3 Cu 0.52410 0.75000 0.04820 1.00000
  Cu4 Cu 0.47590 0.25000 0.95180 1.00000
  Cu5 Cu 0.67527 0.25000 0.35054 1.00000
  Cu6 Cu 0.32473 0.75000 0.64946 1.00000
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