Mn2Au
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-30409 · Space group: I4/mmm (#139)
Basic Information
Formula
Mn2Au
MP-ID
mp-30409
Elements
2
Sites
3
Density
10.9582
g/cm³
Volume
46.50
ų
Cell a
2.8634
Å
Cell b
2.8634
Å
Cell c
6.0215
Å
α Angle
103.75
°
β Angle
103.75
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.63 | 5.6708 | 41.7 | (0,0,1) |
| 31.55 | 2.8354 | 12.0 | (0,0,2) |
| 32.24 | 2.7763 | 38.3 | (1,0,0) |
| 39.48 | 2.2826 | 100.0 | (1,0,1) |
| 44.76 | 2.0248 | 35.0 | (1,1,-1) |
| 47.69 | 1.9069 | 11.5 | (1,1,0) |
| 48.14 | 1.8903 | 13.8 | (0,0,3) |
| 51.39 | 1.7780 | 8.0 | (1,0,2) |
| 55.79 | 1.6478 | 10.2 | (1,1,1) |
| 65.16 | 1.4317 | 11.1 | (2,0,-1) |
| 66.28 | 1.4101 | 7.2 | (1,0,3) |
| 67.47 | 1.3882 | 4.4 | (2,0,0) |
| 67.83 | 1.3817 | 19.2 | (1,1,2) |
| 74.20 | 1.2780 | 4.6 | (2,0,1) |
| 74.58 | 1.2725 | 7.8 | (2,1,-1) |
| 78.93 | 1.2129 | 25.5 | (2,1,0) |
| 83.18 | 1.1613 | 2.0 | (1,1,3) |
| 83.88 | 1.1534 | 10.6 | (1,0,4) |
| 84.98 | 1.1413 | 10.6 | (2,0,2) |
| 85.64 | 1.1342 | 1.1 | (0,0,5) |
| 87.47 | 1.1151 | 4.2 | (2,1,1) |
Energy Properties
Formation Energy/atom
-0.01394
eV/atom
Energy/atom
-26.66448
eV/atom
Energy above Hull
0.2354
eV/atom
Uncorrected Energy
-7.0193
eV/atom
Volume/atom
15.50
ų
c/a Ratio
2.1029
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.9991
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.150530
μB/ų
Elastic Properties
KVRH
107.796
GPa
GVRH
40.081
GPa
Young's Modulus E
106.983
GPa
Poisson Ratio ν
0.335
Pugh Ratio K/G
2.689
Vickers Hardness Est.
2.446
GPa
Ductility
Brittle
Anisotropy
6.143
Lame λ
81.075
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.711
Family
Binary Alloy
Matrix Element
Mn · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
6.1430
Homogeneous Poisson ν
0.3350
Debye Temperature
256.2
K
Sound Velocity
2,145.8
m/s
Homogeneity
0.3350
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30409
Reference Citation
The crystal structure and related material properties of Mn2Au were obtained from the Materials Project database (MP-ID: mp-30409, 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_Mn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86344400
_cell_length_b 2.86344400
_cell_length_c 6.02145901
_cell_angle_alpha 103.75495821
_cell_angle_beta 103.75495821
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2Au
_chemical_formula_sum 'Mn2 Au1'
_cell_volume 46.49690187
_cell_formula_units_Z 1
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 0.67333000 0.67333000 0.34666000 1.0
Mn Mn1 1 0.32667000 0.32667000 0.65334000 1.0
Au Au2 1 0.00000000 0.00000000 0.00000000 1.0
