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Zr4Be3

Alexandria ALEX

Alex-ID: agm005487578 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr4Be3
Alex-ID
agm005487578
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
124.63
ų
Cell a
10.1724
Å
Cell b
10.1724
Å
Cell c
10.1724
Å
α angle
159.87
°
β angle
159.87
°
γ angle
28.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Be3
Zr
4.00 · 57.1%
Be
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3137
eV/atom
Formation energy
0.1834
eV/atom
Corrected total energy
-44.0875
eV
Raw total energy
-44.0875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
4.9449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

ZrBe5 Zr

Computed at

2023-03-17 22:41:06.934777

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: agm005487578).

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 agm005487578
data_agm005487578
_cell_length_a     10.17243
_cell_length_b     10.17243
_cell_length_c     10.17243
_cell_angle_alpha  159.86820
_cell_angle_beta   159.86820
_cell_angle_gamma  28.62109
_cell_volume       124.63273
_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 0.82962 0.82962 0.00000 1.00000
  Zr2 Zr 0.17038 0.17038 0.00000 1.00000
  Zr3 Zr 0.57076 0.57076 0.00000 1.00000
  Zr4 Zr 0.42924 0.42924 0.00000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.69774 0.69774 0.00000 1.00000
  Be3 Be 0.30226 0.30226 0.00000 1.00000
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