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Zn5B3Ir7

Alexandria ALEX

Alex-ID: agm005240219 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Zn5B3Ir7
Alex-ID
agm005240219
Elements
3
Sites
30
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
390.07
ų
Cell a
2.8651
Å
Cell b
11.1037
Å
Cell c
12.2611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5B3Ir7
Zn
10.00 · 33.3%
B
6.00 · 20.0%
Ir
14.00 · 46.7%

Energy & Stability

Energy above hull
0.1639
eV/atom
Formation energy
-0.1107
eV/atom
Corrected total energy
-180.2223
eV
Raw total energy
-180.2223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
11.9698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C7_2_spg51

Decomposition

Zn2BIr2 ZnBIr2 Ir

Computed at

2023-05-12 17:19:33.161213

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: agm005240219).

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 agm005240219
data_agm005240219
_cell_length_a     2.86512
_cell_length_b     11.10371
_cell_length_c     12.26113
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       390.06884
_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
  Zn1 Zn 0.50000 0.45162 0.14930 1.00000
  Zn2 Zn 0.50000 0.04838 0.14930 1.00000
  Zn3 Zn 0.50000 0.89226 0.64904 1.00000
  Zn4 Zn 0.50000 0.60774 0.64904 1.00000
  Zn5 Zn 0.50000 0.54838 0.85070 1.00000
  Zn6 Zn 0.50000 0.95162 0.85070 1.00000
  Zn7 Zn 0.50000 0.25000 0.06515 1.00000
  Zn8 Zn 0.50000 0.39226 0.35096 1.00000
  Zn9 Zn 0.50000 0.10774 0.35096 1.00000
  Zn10 Zn 0.50000 0.75000 0.93485 1.00000
  B1 B 0.50000 0.37366 0.58700 1.00000
  B2 B 0.50000 0.87366 0.41300 1.00000
  B3 B 0.50000 0.75000 0.14743 1.00000
  B4 B 0.50000 0.62634 0.41300 1.00000
  B5 B 0.50000 0.12634 0.58700 1.00000
  B6 B 0.50000 0.25000 0.85257 1.00000
  Ir1 Ir 0.00000 0.12191 0.93503 1.00000
  Ir2 Ir 0.00000 0.38649 0.71414 1.00000
  Ir3 Ir 0.00000 0.37809 0.93503 1.00000
  Ir4 Ir 0.00000 0.75000 0.49126 1.00000
  Ir5 Ir 0.00000 0.75000 0.76481 1.00000
  Ir6 Ir 0.00000 0.87809 0.06497 1.00000
  Ir7 Ir 0.00000 0.11351 0.71414 1.00000
  Ir8 Ir 0.00000 0.61351 0.28586 1.00000
  Ir9 Ir 0.00000 0.88649 0.28586 1.00000
  Ir10 Ir 0.00000 0.50000 0.50000 1.00000
  Ir11 Ir 0.00000 0.25000 0.50874 1.00000
  Ir12 Ir 0.00000 0.25000 0.23519 1.00000
  Ir13 Ir 0.00000 0.62191 0.06497 1.00000
  Ir14 Ir 0.00000 0.00000 0.50000 1.00000
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