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Zr3Be3B2

Alexandria ALEX

Alex-ID: agm010030401 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Zr3Be3B2
Alex-ID
agm010030401
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
207.61
ų
Cell a
4.9895
Å
Cell b
4.9895
Å
Cell c
12.9823
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Be3B2
Zr
6.00 · 37.5%
Be
6.00 · 37.5%
B
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-0.4319
eV/atom
Corrected total energy
-107.2668
eV
Raw total energy
-107.2668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
10.2566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_78_spg63

Decomposition

Zr2BeB3 ZrBe5 Zr

Computed at

2024-05-10 23:24:29.101975

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: agm010030401).

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 agm010030401
data_agm010030401
_cell_length_a     4.98955
_cell_length_b     4.98955
_cell_length_c     12.98225
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.03253
_cell_volume       207.60895
_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 0.15273 0.84727 0.91070 1.00000
  Zr2 Zr 0.84727 0.15273 0.41070 1.00000
  Zr3 Zr 0.15273 0.84727 0.58930 1.00000
  Zr4 Zr 0.84727 0.15273 0.08930 1.00000
  Zr5 Zr 0.44548 0.55452 0.75000 1.00000
  Zr6 Zr 0.55452 0.44548 0.25000 1.00000
  Be1 Be 0.42617 0.57383 0.94088 1.00000
  Be2 Be 0.57383 0.42617 0.44088 1.00000
  Be3 Be 0.42617 0.57383 0.55912 1.00000
  Be4 Be 0.57383 0.42617 0.05912 1.00000
  Be5 Be 0.73490 0.26510 0.75000 1.00000
  Be6 Be 0.26510 0.73490 0.25000 1.00000
  B1 B 0.14221 0.85779 0.38279 1.00000
  B2 B 0.85779 0.14221 0.88279 1.00000
  B3 B 0.14221 0.85779 0.11721 1.00000
  B4 B 0.85779 0.14221 0.61721 1.00000
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