Navigation

HEAS Data Platform · Materials Science Database

Zr2AlFe3(BOs)2

Alexandria ALEX

Alex-ID: agm010808341 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Zr2AlFe3(BOs)2
Alex-ID
agm010808341
Elements
5
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
256.89
ų
Cell a
3.0702
Å
Cell b
9.0283
Å
Cell c
9.2677
Å
α angle
89.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlFe3(BOs)2
Zr
4.00 · 20.0%
Al
2.00 · 10.0%
Fe
6.00 · 30.0%
B
4.00 · 20.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
-0.4186
eV/atom
Corrected total energy
-172.4607
eV
Raw total energy
-172.4607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
19.5701
Total magnetisation
5.3018
μB

Additional Information

Prototype ID

AB2C2D2E3_4_spg10

Decomposition

ZrAlFe4 Zr2AlFe(BOs2)2 ZrB2 Fe

Computed at

2024-04-21 08:34:35.748270

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: agm010808341).

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 agm010808341
data_agm010808341
_cell_length_a     3.07020
_cell_length_b     9.02830
_cell_length_c     9.26772
_cell_angle_alpha  89.89032
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.88849
_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 0.00000 0.81212 0.32811 1.00000
  Zr2 Zr 0.00000 0.18788 0.67189 1.00000
  Zr3 Zr 0.00000 0.32418 0.18017 1.00000
  Zr4 Zr 0.00000 0.67582 0.81983 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.43075 0.72067 1.00000
  Fe2 Fe 0.50000 0.56925 0.27933 1.00000
  Fe3 Fe 0.50000 0.21992 0.92454 1.00000
  Fe4 Fe 0.50000 0.78008 0.07546 1.00000
  Fe5 Fe 0.50000 0.28610 0.42819 1.00000
  Fe6 Fe 0.50000 0.71390 0.57181 1.00000
  B1 B 0.00000 0.37515 0.87258 1.00000
  B2 B 0.00000 0.62485 0.12742 1.00000
  B3 B 0.00000 0.87020 0.62200 1.00000
  B4 B 0.00000 0.12980 0.37800 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.50000 0.50000 0.00000 1.00000
  Os3 Os 0.50000 0.93476 0.78511 1.00000
  Os4 Os 0.50000 0.06524 0.21489 1.00000
Get direct link