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BeFeHN

Alexandria ALEX

Alex-ID: agm002014601 · Space group: Cm (#8)

Basic Information

Formula
BeFeHN
Alex-ID
agm002014601
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
31.60
ų
Cell a
2.9149
Å
Cell b
2.5371
Å
Cell c
4.9187
Å
α angle
90.05
°
β angle
103.46
°
γ angle
64.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeFeHN
Be
1.00 · 25.0%
Fe
1.00 · 25.0%
H
1.00 · 25.0%
N
1.00 · 25.0%

Energy & Stability

Energy above hull
0.4527
eV/atom
Formation energy
-0.2814
eV/atom
Corrected total energy
-24.5066
eV
Raw total energy
-24.5066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1666
eV
DOS at Fermi level
1.4595
Total magnetisation
2.0047
μB

Additional Information

Prototype ID

ABCD_136_spg8

Decomposition

BeHN Fe

Computed at

2021-09-17 20:09:25

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: agm002014601).

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 agm002014601
data_agm002014601
_cell_length_a     2.91494
_cell_length_b     2.53712
_cell_length_c     4.91868
_cell_angle_alpha  90.04831
_cell_angle_beta   103.46385
_cell_angle_gamma  64.06281
_cell_volume       31.60042
_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 0.57128 0.99894 0.14172 1.00000
  Fe1 Fe 0.90150 0.33492 0.72773 1.00000
  H1 H 0.76378 0.90365 0.48364 1.00000
  N1 N 0.12556 0.72240 0.02830 1.00000
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