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NdBe3Co2

Alexandria ALEX

Alex-ID: agm071948849 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
NdBe3Co2
Alex-ID
agm071948849
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
76.24
ų
Cell a
5.0660
Å
Cell b
5.0660
Å
Cell c
3.4288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdBe3Co2
Nd
1.00 · 16.7%
Be
3.00 · 50.0%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
-0.1202
eV/atom
Corrected total energy
-30.9197
eV
Raw total energy
-30.9197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.8885
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C3_4953_spg5

Decomposition

Be4Co3 Be2Co Nd

Computed at

2025-04-13 18:38:54

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: agm071948849).

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 agm071948849
data_agm071948849
_cell_length_a     5.06602
_cell_length_b     5.06602
_cell_length_c     3.42885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.95823
_cell_volume       76.24211
_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 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  Be3 Be 0.00000 0.50000 0.00000 1.00000
  Co1 Co 0.16669 0.83331 0.50000 1.00000
  Co2 Co 0.83331 0.16669 0.50000 1.00000
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