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Nd(BeAs)2

Alexandria ALEX

Alex-ID: agm002201232 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Nd(BeAs)2
Alex-ID
agm002201232
Elements
3
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
90.90
ų
Cell a
3.9039
Å
Cell b
3.9039
Å
Cell c
6.8870
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(BeAs)2
Be
2.00 · 40.0%
As
2.00 · 40.0%
Nd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-0.6058
eV/atom
Corrected total energy
-24.5531
eV
Raw total energy
-24.5531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_7_spg164

Decomposition

Be3As2 Be NdAs

Computed at

2018-06-25 15:36:01

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: agm002201232).

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 agm002201232
data_agm002201232
_cell_length_a     3.90393
_cell_length_b     3.90393
_cell_length_c     6.88700
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  60.00000
_cell_volume       90.90032
_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
  Be1 Be 0.66667 0.66667 0.63776 1.00000
  Be2 Be 0.33333 0.33333 0.36224 1.00000
  As1 As 0.66667 0.66667 0.29288 1.00000
  As2 As 0.33333 0.33333 0.70712 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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