MnZn3
Traditional Materials TRAMP-ID: mp-975079 · Space group: P6_3/mmc (#194)
Basic Information
Formula
MnZn3
MP-ID
mp-975079
Elements
2
Sites
8
Density
7.3921
g/cm³
Volume
112.84
ų
Cell a
5.4726
Å
Cell b
5.4726
Å
Cell c
4.3506
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.84 | 3.2050 | 1.3 | (1,0,-1,1) |
| 37.97 | 2.3697 | 16.5 | (2,0,-2,0) |
| 37.97 | 2.3697 | 8.3 | (2,-2,0,0) |
| 41.51 | 2.1753 | 25.5 | (0,0,0,2) |
| 43.49 | 2.0810 | 100.0 | (2,0,-2,1) |
| 57.51 | 1.6025 | 9.2 | (2,0,-2,2) |
| 57.51 | 1.6025 | 4.6 | (2,-2,0,2) |
| 68.59 | 1.3682 | 5.2 | (2,2,-4,0) |
| 68.59 | 1.3682 | 10.4 | (4,-2,-2,0) |
| 77.11 | 1.2370 | 10.9 | (2,0,-2,3) |
| 77.11 | 1.2370 | 5.5 | (2,-2,0,3) |
| 81.18 | 1.1849 | 1.6 | (4,0,-4,0) |
| 83.47 | 1.1581 | 5.9 | (2,2,-4,2) |
| 83.47 | 1.1581 | 11.7 | (4,-2,-2,2) |
| 84.81 | 1.1432 | 8.4 | (4,0,-4,1) |
| 84.81 | 1.1432 | 4.2 | (4,-4,0,1) |
Energy Properties
Formation Energy/atom
-0.10376
eV/atom
Energy/atom
-10.45754
eV/atom
Energy above Hull
0.0135
eV/atom
Uncorrected Energy
-3.2529
eV/atom
Volume/atom
14.11
ų
c/a Ratio
0.7950
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.0856
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.053930
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
0.922
Family
Zn-based Alloy
Matrix Element
Zn · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975079
Reference Citation
The crystal structure and related material properties of MnZn3 were obtained from the Materials Project database (MP-ID: mp-975079, 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_MnZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47263531
_cell_length_b 5.47263531
_cell_length_c 4.35060700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999161
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZn3
_chemical_formula_sum 'Mn2 Zn6'
_cell_volume 112.84271805
_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
Mn Mn0 1 0.66666700 0.33333300 0.25000000 1.0
Mn Mn1 1 0.33333300 0.66666700 0.75000000 1.0
Zn Zn2 1 0.83160800 0.16839200 0.75000000 1.0
Zn Zn3 1 0.33678400 0.16839200 0.75000000 1.0
Zn Zn4 1 0.83160800 0.66321600 0.75000000 1.0
Zn Zn5 1 0.16839200 0.83160800 0.25000000 1.0
Zn Zn6 1 0.66321600 0.83160800 0.25000000 1.0
Zn Zn7 1 0.16839200 0.33678400 0.25000000 1.0
