Basic Information
Formula
MnAsRu
MP-ID
mp-10049
Elements
3
Sites
9
Density
8.5781
g/cm³
Volume
134.11
ų
Cell a
6.5494
Å
Cell b
6.5494
Å
Cell c
3.6102
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.62 | 5.6719 | 12.4 | (1,0,-1,0) |
| 24.66 | 3.6102 | 20.7 | (0,0,0,1) |
| 27.23 | 3.2747 | 12.3 | (2,-1,-1,0) |
| 29.33 | 3.0456 | 1.0 | (1,0,-1,1) |
| 37.06 | 2.4255 | 100.0 | (2,-1,-1,1) |
| 40.45 | 2.2302 | 87.2 | (2,0,-2,1) |
| 42.15 | 2.1438 | 17.4 | (2,1,-3,0) |
| 42.15 | 2.1438 | 34.7 | (3,-1,-2,0) |
| 48.13 | 1.8906 | 41.8 | (3,0,-3,0) |
| 49.45 | 1.8433 | 54.5 | (3,-1,-2,1) |
| 50.56 | 1.8051 | 30.1 | (0,0,0,2) |
| 53.25 | 1.7201 | 1.0 | (1,0,-1,2) |
| 54.81 | 1.6749 | 4.9 | (3,0,-3,1) |
| 56.18 | 1.6373 | 2.2 | (4,-2,-2,0) |
| 58.37 | 1.5808 | 3.2 | (2,-1,-1,2) |
| 58.69 | 1.5731 | 3.1 | (4,-1,-3,0) |
| 58.69 | 1.5731 | 1.6 | (4,-3,-1,0) |
| 62.26 | 1.4912 | 2.2 | (4,-2,-2,1) |
| 64.63 | 1.4421 | 3.5 | (4,-1,-3,1) |
| 65.87 | 1.4180 | 6.3 | (4,0,-4,0) |
| 67.88 | 1.3808 | 23.9 | (3,-1,-2,2) |
| 71.48 | 1.3198 | 3.8 | (4,0,-4,1) |
| 72.38 | 1.3056 | 23.8 | (3,0,-3,2) |
| 72.66 | 1.3012 | 1.7 | (3,2,-5,0) |
Energy Properties
Formation Energy/atom
-0.20645
eV/atom
Energy/atom
-7.90863
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.9086
eV/atom
Volume/atom
14.90
ų
c/a Ratio
0.5512
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.0440
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.089810
μB/ų
Elastic Properties
KVRH
164.876
GPa
GVRH
65.328
GPa
Young's Modulus E
173.119
GPa
Poisson Ratio ν
0.325
Pugh Ratio K/G
2.524
Vickers Hardness Est.
4.806
GPa
Ductility
Brittle
Anisotropy
0.057
Lame λ
121.324
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0570
Homogeneous Poisson ν
0.3250
Debye Temperature
426.3
K
Sound Velocity
3,092.4
m/s
Homogeneity
0.3250
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10049
Reference Citation
The crystal structure and related material properties of MnAsRu were obtained from the Materials Project database (MP-ID: mp-10049, 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_MnAsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54934959
_cell_length_b 6.54934959
_cell_length_c 3.61019600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999582
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAsRu
_chemical_formula_sum 'Mn3 As3 Ru3'
_cell_volume 134.10895413
_cell_formula_units_Z 3
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 0.59584300 0.00000000 0.50000000 1.0
Mn Mn1 1 0.40415700 0.40415700 0.50000000 1.0
Mn Mn2 1 0.00000000 0.59584300 0.50000000 1.0
As As3 1 0.33333300 0.66666700 0.00000000 1.0
As As4 1 0.66666700 0.33333300 0.00000000 1.0
As As5 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru6 1 0.00000000 0.25765900 0.00000000 1.0
Ru Ru7 1 0.25765900 0.00000000 0.00000000 1.0
Ru Ru8 1 0.74234100 0.74234100 0.00000000 1.0
