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ZrMnBe

Alexandria ALEX

Alex-ID: agm005697643 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ZrMnBe
Alex-ID
agm005697643
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
81.41
ų
Cell a
4.7586
Å
Cell b
4.8602
Å
Cell c
4.8602
Å
α angle
61.89
°
β angle
60.69
°
γ angle
60.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMnBe
Zr
2.00 · 33.3%
Mn
2.00 · 33.3%
Be
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.1490
eV/atom
Corrected total energy
-43.7821
eV
Raw total energy
-43.7821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
4.7184
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Zr2Mn3Be Zr ZrBe5

Computed at

2023-06-16 22:04:57.138223

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: agm005697643).

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 agm005697643
data_agm005697643
_cell_length_a     4.75861
_cell_length_b     4.86025
_cell_length_c     4.86025
_cell_angle_alpha  61.89043
_cell_angle_beta   60.68939
_cell_angle_gamma  60.68940
_cell_volume       81.41105
_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 0.88249 0.36751 0.36751 1.00000
  Zr2 Zr 0.11751 0.63249 0.63249 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.50000 1.00000
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