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ZrBeFe

Alexandria ALEX

Alex-ID: agm003598752 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ZrBeFe
Alex-ID
agm003598752
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
80.96
ų
Cell a
4.8319
Å
Cell b
4.8319
Å
Cell c
4.8319
Å
α angle
91.78
°
β angle
118.88
°
γ angle
119.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBeFe
Zr
2.00 · 33.3%
Be
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-0.1933
eV/atom
Corrected total energy
-42.6337
eV
Raw total energy
-42.6337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.6112
Total magnetisation
1.6185
μB

Additional Information

Prototype ID

ABC_1865_spg46

Decomposition

Zr3Fe ZrBe5 Zr2BeFe3

Computed at

2022-03-06 06:02:21.452518

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: agm003598752).

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 agm003598752
data_agm003598752
_cell_length_a     4.83190
_cell_length_b     4.83190
_cell_length_c     4.83190
_cell_angle_alpha  91.77850
_cell_angle_beta   118.88448
_cell_angle_gamma  119.07271
_cell_volume       80.95888
_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
  Zr1 Zr 0.25000 0.13074 0.88074 1.00000
  Zr2 Zr 0.75000 0.86926 0.11926 1.00000
  Be1 Be 0.00000 0.50000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
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