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Zr3Mn2In3

Alexandria ALEX

Alex-ID: agm002289618 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Zr3Mn2In3
Alex-ID
agm002289618
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
155.77
ų
Cell a
4.3386
Å
Cell b
4.4132
Å
Cell c
8.7022
Å
α angle
104.64
°
β angle
104.43
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Mn2In3
Mn
2.00 · 25.0%
Zr
3.00 · 37.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
-0.0958
eV/atom
Corrected total energy
-53.0586
eV
Raw total energy
-53.0586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
7.7383
Total magnetisation
3.3950
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Zr2In3 ZrMn2

Computed at

2019-01-01 00:28:24

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: agm002289618).

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 agm002289618
data_agm002289618
_cell_length_a     4.33861
_cell_length_b     4.41318
_cell_length_c     8.70216
_cell_angle_alpha  104.63743
_cell_angle_beta   104.43006
_cell_angle_gamma  90.00651
_cell_volume       155.77291
_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
  Mn1 Mn 0.75401 0.75392 0.50707 1.00000
  Mn2 Mn 0.24599 0.24607 0.49293 1.00000
  Zr1 Zr 0.85722 0.35711 0.71443 1.00000
  Zr2 Zr 0.14278 0.64289 0.28557 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.35530 0.85502 0.71033 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.64470 0.14498 0.28967 1.00000
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