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Zr2MnSb

Alexandria ALEX

Alex-ID: agm002289074 · Space group: P2_1/m (#11)

Basic Information

Formula
Zr2MnSb
Alex-ID
agm002289074
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
163.28
ų
Cell a
3.7703
Å
Cell b
5.7762
Å
Cell c
7.9284
Å
α angle
108.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2MnSb
Sb
2.00 · 25.0%
Mn
2.00 · 25.0%
Zr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1508
eV/atom
Formation energy
-0.3471
eV/atom
Corrected total energy
-63.5536
eV
Raw total energy
-63.5536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
7.5671
Total magnetisation
1.3551
μB

Additional Information

Prototype ID

ABC2_141_spg11

Decomposition

Zr5Sb3 ZrMn12 ZrMn2

Computed at

2018-09-26 18:03:02

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: agm002289074).

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 agm002289074
data_agm002289074
_cell_length_a     3.77029
_cell_length_b     5.77622
_cell_length_c     7.92839
_cell_angle_alpha  108.97972
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.27726
_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
  Sb1 Sb 0.75000 0.88645 0.20743 1.00000
  Sb2 Sb 0.25000 0.11355 0.79257 1.00000
  Mn1 Mn 0.75000 0.38052 0.70975 1.00000
  Mn2 Mn 0.25000 0.61948 0.29025 1.00000
  Zr1 Zr 0.75000 0.74118 0.54626 1.00000
  Zr2 Zr 0.25000 0.25882 0.45374 1.00000
  Zr3 Zr 0.75000 0.33517 0.10335 1.00000
  Zr4 Zr 0.25000 0.66483 0.89665 1.00000
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