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NdBeCu11

Alexandria ALEX

Alex-ID: agm005698470 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NdBeCu11
Alex-ID
agm005698470
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.66
ų
Cell a
4.7839
Å
Cell b
6.4673
Å
Cell c
6.3969
Å
α angle
82.71
°
β angle
68.04
°
γ angle
70.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdBeCu11
Nd
1.00 · 7.7%
Be
1.00 · 7.7%
Cu
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.0265
eV/atom
Corrected total energy
-54.6020
eV
Raw total energy
-54.6020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0887
eV
DOS at Fermi level
5.4129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

NdCu5 Be2Cu Cu

Computed at

2023-06-29 14:21:46.157906

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: agm005698470).

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 agm005698470
data_agm005698470
_cell_length_a     4.78393
_cell_length_b     6.46731
_cell_length_c     6.39693
_cell_angle_alpha  82.70930
_cell_angle_beta   68.04215
_cell_angle_gamma  70.16072
_cell_volume       172.66423
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.28536 0.23616 0.22256 1.00000
  Cu2 Cu 0.71464 0.76384 0.77744 1.00000
  Cu3 Cu 0.49208 0.76384 0.22256 1.00000
  Cu4 Cu 0.50792 0.23616 0.77744 1.00000
  Cu5 Cu 0.34701 0.64367 0.64565 1.00000
  Cu6 Cu 0.65299 0.35633 0.35435 1.00000
  Cu7 Cu 0.00734 0.35633 0.64565 1.00000
  Cu8 Cu 0.99266 0.64367 0.35435 1.00000
  Cu9 Cu 0.00000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Cu11 Cu 0.00000 0.00000 0.50000 1.00000
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