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Zr3BeBi2

Alexandria ALEX

Alex-ID: agm005752090 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Zr3BeBi2
Alex-ID
agm005752090
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
524.25
ų
Cell a
3.9292
Å
Cell b
11.0219
Å
Cell c
12.1055
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3BeBi2
Zr
12.00 · 50.0%
Be
4.00 · 16.7%
Bi
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-0.2068
eV/atom
Corrected total energy
-153.4940
eV
Raw total energy
-153.4940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
14.9020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2056_spg62

Decomposition

ZrBe5 Zr6BeBi2 ZrBi

Computed at

2023-08-07 06:54:57.750586

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: agm005752090).

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 agm005752090
data_agm005752090
_cell_length_a     3.92916
_cell_length_b     11.02193
_cell_length_c     12.10550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       524.25158
_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 0.40568 0.07080 1.00000
  Zr2 Zr 0.75000 0.59432 0.92920 1.00000
  Zr3 Zr 0.75000 0.90568 0.42920 1.00000
  Zr4 Zr 0.25000 0.09432 0.57080 1.00000
  Zr5 Zr 0.25000 0.76275 0.26851 1.00000
  Zr6 Zr 0.75000 0.23725 0.73149 1.00000
  Zr7 Zr 0.75000 0.26275 0.23149 1.00000
  Zr8 Zr 0.25000 0.73725 0.76851 1.00000
  Zr9 Zr 0.25000 0.46916 0.38858 1.00000
  Zr10 Zr 0.75000 0.53084 0.61142 1.00000
  Zr11 Zr 0.75000 0.96916 0.11142 1.00000
  Zr12 Zr 0.25000 0.03084 0.88858 1.00000
  Be1 Be 0.25000 0.14822 0.10430 1.00000
  Be2 Be 0.75000 0.85178 0.89570 1.00000
  Be3 Be 0.75000 0.64822 0.39570 1.00000
  Be4 Be 0.25000 0.35178 0.60430 1.00000
  Bi1 Bi 0.25000 0.71619 0.51983 1.00000
  Bi2 Bi 0.75000 0.28381 0.48017 1.00000
  Bi3 Bi 0.75000 0.21619 0.98017 1.00000
  Bi4 Bi 0.25000 0.78381 0.01983 1.00000
  Bi5 Bi 0.25000 0.05101 0.29693 1.00000
  Bi6 Bi 0.75000 0.94899 0.70307 1.00000
  Bi7 Bi 0.75000 0.55101 0.20307 1.00000
  Bi8 Bi 0.25000 0.44899 0.79693 1.00000
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