MnAsRu

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-10049 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

MnAsRu

MP-ID

mp-10049

Elements

Sites

Density

8.5781

g/cm³

Volume

134.11

Å³

Cell a

6.5494

Cell b

6.5494

Cell c

3.6102

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

Yes

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
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)

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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

Å³

c/a Ratio

0.5512

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0440

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.089810

μB/Å³

Elastic Properties

K_VRH

164.876

GPa

G_VRH

65.328

GPa

Young's Modulus E

173.119

GPa

Poisson Ratio ν

0.325

Pugh Ratio K/G

2.524

Vickers Hardness Est.

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

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

Related Tasks

Related computation task IDs (5)

aaadmqqm aaadslrn aaaefjgn aaaeuhsq aaafsshg

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

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   6.54934959
_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

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