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ZrMnSb2

Alexandria ALEX

Alex-ID: agm002101351 · Space group: C2/m (#12)

Basic Information

Formula
ZrMnSb2
Alex-ID
agm002101351
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.14
ų
Cell a
6.8248
Å
Cell b
3.8186
Å
Cell c
14.8269
Å
α angle
90.00
°
β angle
114.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrMnSb2
Zr
4.00 · 25.0%
Mn
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
-0.3347
eV/atom
Corrected total energy
-109.2054
eV
Raw total energy
-109.2054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
8.1758
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2_3861_spg12

Decomposition

ZrSb2 Mn

Computed at

2021-11-11 09:50:39.203852

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: agm002101351).

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 agm002101351
data_agm002101351
_cell_length_a     6.82482
_cell_length_b     3.81855
_cell_length_c     14.82690
_cell_angle_alpha  90.00000
_cell_angle_beta   114.30904
_cell_angle_gamma  90.00000
_cell_volume       352.14379
_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 0.17481 0.00000 0.63075 1.00000
  Zr2 Zr 0.82519 0.00000 0.36925 1.00000
  Zr3 Zr 0.17481 0.50000 0.13075 1.00000
  Zr4 Zr 0.82519 0.50000 0.86925 1.00000
  Mn1 Mn 0.93723 0.00000 0.20854 1.00000
  Mn2 Mn 0.06277 0.00000 0.79146 1.00000
  Mn3 Mn 0.93723 0.50000 0.70854 1.00000
  Mn4 Mn 0.06277 0.50000 0.29146 1.00000
  Sb1 Sb 0.35250 0.00000 0.31018 1.00000
  Sb2 Sb 0.64750 0.00000 0.68982 1.00000
  Sb3 Sb 0.35250 0.50000 0.81018 1.00000
  Sb4 Sb 0.64750 0.50000 0.18982 1.00000
  Sb5 Sb 0.20655 0.00000 0.98131 1.00000
  Sb6 Sb 0.79345 0.00000 0.01869 1.00000
  Sb7 Sb 0.20655 0.50000 0.48131 1.00000
  Sb8 Sb 0.79345 0.50000 0.51869 1.00000
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