MnAsRu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079969 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

MnAsRu

MP-ID

mp-1079969

Elements

Sites

Density

9.1768

g/cm³

Volume

125.36

Å³

Cell a

6.1446

Cell b

6.1446

Cell c

3.8339

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
23.20	3.8339	1.7	(0,0,0,1)
28.70	3.1107	1.8	(1,0,-1,1)
29.06	3.0723	9.7	(2,-1,-1,0)
33.69	2.6607	4.1	(2,0,-2,0)
33.69	2.6607	2.1	(2,-2,0,0)
37.51	2.3975	100.0	(2,-1,-1,1)
41.30	2.1859	80.9	(2,0,-2,1)
45.08	2.0113	9.7	(2,1,-3,0)
45.08	2.0113	19.4	(3,-1,-2,0)
47.43	1.9170	31.4	(0,0,0,2)
51.30	1.7811	7.3	(2,1,-3,1)
51.30	1.7811	14.6	(3,-1,-2,1)
51.52	1.7738	30.2	(3,0,-3,0)
56.59	1.6264	3.2	(2,-1,-1,2)
59.43	1.5553	2.5	(2,0,-2,2)
60.25	1.5362	1.3	(2,2,-4,0)
60.25	1.5362	2.7	(4,-2,-2,0)
62.98	1.4759	2.9	(3,1,-4,0)
62.98	1.4759	5.8	(4,-1,-3,0)
65.45	1.4260	1.9	(4,-2,-2,1)
67.50	1.3877	10.8	(3,-1,-2,2)
67.50	1.3877	5.4	(3,-2,-1,2)
68.07	1.3774	8.2	(4,-1,-3,1)
68.07	1.3774	4.1	(4,-3,-1,1)

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Energy Properties

Formation Energy/atom

-0.02639

eV/atom

Energy/atom

-7.72857

eV/atom

Energy above Hull

0.1801

eV/atom

Uncorrected Energy

-7.7286

eV/atom

Volume/atom

13.93

Å³

c/a Ratio

0.6240

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.1530

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.049080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.6953

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.260%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3018

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.368

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

Mn-rich Multi-Component

Matrix Element

Mn · 0.333

Related Tasks

Related computation task IDs (5)

aaadmqul aaadsxhh aaadyqro aaaeujsw aaafxgov

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079969

Reference Citation

The crystal structure and related material properties of MnAsRu were obtained from the Materials Project database (MP-ID: mp-1079969, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_MnAsRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14458327
_cell_length_b   6.14458327
_cell_length_c   3.83394300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999217
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAsRu
_chemical_formula_sum   'Mn3 As3 Ru3'
_cell_volume   125.36063586
_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  0.00000000  0.75018100  0.00000000  1.0
  Mn  Mn1  1  0.24981900  0.24981900  0.00000000  1.0
  Mn  Mn2  1  0.75018100  0.00000000  0.00000000  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  0.40014700  0.50000000  1.0
  Ru  Ru7  1  0.59985300  0.59985300  0.50000000  1.0
  Ru  Ru8  1  0.40014700  0.00000000  0.50000000  1.0

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