Navigation

HEAS Data Platform · Materials Science Database

ZrSc2B2Ir5

Alexandria ALEX

Alex-ID: agm005138100 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
ZrSc2B2Ir5
Alex-ID
agm005138100
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
291.78
ų
Cell a
3.2169
Å
Cell b
9.5237
Å
Cell c
9.5237
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc2B2Ir5
Zr
2.00 · 10.0%
Sc
4.00 · 20.0%
B
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-0.8343
eV/atom
Corrected total energy
-174.4274
eV
Raw total energy
-174.4274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
5.8422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Sc3B2Ir5 Zr2BIr6 ScIr ZrB2

Computed at

2022-07-14 14:19:12.562643

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: agm005138100).

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 agm005138100
data_agm005138100
_cell_length_a     3.21690
_cell_length_b     9.52373
_cell_length_c     9.52373
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.77701
_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 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.67511 0.17511 1.00000
  Sc2 Sc 0.00000 0.32489 0.82489 1.00000
  Sc3 Sc 0.00000 0.17511 0.32489 1.00000
  Sc4 Sc 0.00000 0.82489 0.67511 1.00000
  B1 B 0.00000 0.12026 0.62026 1.00000
  B2 B 0.00000 0.87974 0.37974 1.00000
  B3 B 0.00000 0.62026 0.87974 1.00000
  B4 B 0.00000 0.37974 0.12026 1.00000
  Ir1 Ir 0.50000 0.22340 0.07159 1.00000
  Ir2 Ir 0.50000 0.77660 0.92841 1.00000
  Ir3 Ir 0.50000 0.07159 0.77660 1.00000
  Ir4 Ir 0.50000 0.72340 0.42841 1.00000
  Ir5 Ir 0.50000 0.92841 0.22340 1.00000
  Ir6 Ir 0.50000 0.27660 0.57159 1.00000
  Ir7 Ir 0.50000 0.57159 0.72340 1.00000
  Ir8 Ir 0.50000 0.42841 0.27660 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
Get direct link