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Zr3BeSe

Alexandria ALEX

Alex-ID: agm014201788 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Zr3BeSe
Alex-ID
agm014201788
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
187.59
ų
Cell a
3.5871
Å
Cell b
7.1108
Å
Cell c
7.7078
Å
α angle
72.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3BeSe
Zr
6.00 · 60.0%
Be
2.00 · 20.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6260
eV/atom
Corrected total energy
-71.9820
eV
Raw total energy
-71.9820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
9.0904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_131_spg11

Decomposition

Zr3BeSe

Computed at

2024-10-26 10:47:16.972906

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: agm014201788).

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 agm014201788
data_agm014201788
_cell_length_a     3.58712
_cell_length_b     7.11081
_cell_length_c     7.70776
_cell_angle_alpha  72.58710
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.59460
_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 0.75000 0.81424 0.06449 1.00000
  Zr2 Zr 0.75000 0.16156 0.58442 1.00000
  Zr3 Zr 0.75000 0.56980 0.76766 1.00000
  Zr4 Zr 0.25000 0.83844 0.41558 1.00000
  Zr5 Zr 0.25000 0.43020 0.23234 1.00000
  Zr6 Zr 0.25000 0.18576 0.93551 1.00000
  Be1 Be 0.25000 0.43923 0.57754 1.00000
  Be2 Be 0.75000 0.56077 0.42246 1.00000
  Se1 Se 0.25000 0.87082 0.77617 1.00000
  Se2 Se 0.75000 0.12918 0.22383 1.00000
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