Zn3In
Traditional Materials TRAMP-ID: mp-972175 · Space group: Cmcm (#63)
Basic Information
Formula
Zn3In
MP-ID
mp-972175
Elements
2
Sites
8
Density
6.9393
g/cm³
Volume
148.86
ų
Cell a
6.1174
Å
Cell b
6.1174
Å
Cell c
4.6801
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
121.79
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.29 | 3.5211 | 5.3 | (1,-1,0,1) |
| 25.61 | 3.4785 | 10.1 | (1,0,-1,1) |
| 29.21 | 3.0572 | 3.5 | (2,-1,-1,0) |
| 30.03 | 2.9755 | 1.6 | (1,1,-2,0) |
| 33.53 | 2.6725 | 13.4 | (2,-2,0,0) |
| 34.50 | 2.5998 | 24.2 | (2,0,-2,0) |
| 38.47 | 2.3400 | 37.4 | (0,0,0,2) |
| 38.80 | 2.3207 | 52.5 | (2,-2,0,1) |
| 39.66 | 2.2727 | 100.0 | (2,0,-2,1) |
| 45.06 | 2.0121 | 1.8 | (3,-2,-1,0) |
| 45.63 | 1.9883 | 1.7 | (3,-1,-2,0) |
| 46.57 | 1.9504 | 1.4 | (2,1,-3,0) |
| 49.02 | 1.8582 | 1.7 | (2,-1,-1,2) |
| 51.94 | 1.7605 | 7.4 | (2,-2,0,2) |
| 52.62 | 1.7393 | 14.0 | (2,0,-2,2) |
| 55.16 | 1.6651 | 1.1 | (3,-3,0,1) |
| 56.63 | 1.6253 | 1.9 | (3,0,-3,1) |
| 60.57 | 1.5286 | 16.8 | (4,-2,-2,0) |
| 60.70 | 1.5256 | 1.4 | (3,-2,-1,2) |
| 61.17 | 1.5152 | 1.4 | (3,-1,-2,2) |
| 61.94 | 1.4982 | 1.2 | (2,1,-3,2) |
| 62.42 | 1.4878 | 7.7 | (2,2,-4,0) |
| 66.27 | 1.4104 | 1.2 | (4,-3,-1,1) |
| 69.81 | 1.3473 | 8.6 | (2,-2,0,3) |
Energy Properties
Formation Energy/atom
0.11118
eV/atom
Energy/atom
-12.21642
eV/atom
Energy above Hull
0.1112
eV/atom
Uncorrected Energy
-1.5215
eV/atom
Volume/atom
18.61
ų
c/a Ratio
0.7651
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.812
Family
Zn-based Alloy
Matrix Element
Zn · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-972175
Reference Citation
The crystal structure and related material properties of Zn3In were obtained from the Materials Project database (MP-ID: mp-972175, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Zn3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11734933
_cell_length_b 6.11734933
_cell_length_c 4.68006800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.79049001
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3In
_chemical_formula_sum 'Zn6 In2'
_cell_volume 148.86325381
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.84703900 0.15296100 0.25000000 1.0
Zn Zn1 1 0.30842500 0.15454700 0.25000000 1.0
Zn Zn2 1 0.84545300 0.69157500 0.25000000 1.0
Zn Zn3 1 0.15296100 0.84703900 0.75000000 1.0
Zn Zn4 1 0.69157500 0.84545300 0.75000000 1.0
Zn Zn5 1 0.15454700 0.30842500 0.75000000 1.0
In In6 1 0.66661600 0.33338400 0.75000000 1.0
In In7 1 0.33338400 0.66661600 0.25000000 1.0
