MnAsRh

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1180259 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

MnAsRh

MP-ID

mp-1180259

Elements

Sites

Density

8.8944

g/cm³

Volume

130.37

Å³

Cell a

6.3611

Cell b

6.3611

Cell c

3.7203

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
23.92	3.7203	1.6	(0,0,0,1)
28.05	3.1806	10.8	(2,-1,-1,0)
28.96	3.0831	3.3	(1,0,-1,1)
32.51	2.7544	1.9	(2,0,-2,0)
37.19	2.4175	100.0	(2,-1,-1,1)
40.76	2.2137	58.4	(2,0,-2,1)
43.46	2.0822	7.4	(2,1,-3,0)
43.46	2.0822	14.8	(3,-1,-2,0)
48.97	1.8602	24.3	(0,0,0,2)
49.65	1.8363	38.5	(3,0,-3,0)
50.21	1.8170	20.5	(3,-1,-2,1)
57.39	1.6057	3.1	(2,-1,-1,2)
58.00	1.5903	2.0	(2,2,-4,0)
60.61	1.5279	2.2	(3,1,-4,0)
60.61	1.5279	4.4	(4,-1,-3,0)
63.63	1.4623	2.2	(2,2,-4,1)
63.63	1.4623	4.5	(4,-2,-2,1)
66.11	1.4133	7.1	(4,-1,-3,1)
67.52	1.3872	11.1	(3,-1,-2,2)
72.30	1.3068	16.1	(3,0,-3,2)
72.30	1.3068	8.1	(3,-3,0,2)
75.18	1.2638	1.6	(5,-2,-3,0)
79.25	1.2088	1.6	(4,-2,-2,2)
79.78	1.2021	1.6	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.24134

eV/atom

Energy/atom

-7.30682

eV/atom

Energy above Hull

0.1022

eV/atom

Uncorrected Energy

-7.3068

eV/atom

Volume/atom

14.49

Å³

c/a Ratio

0.5849

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.7227

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.066910

μB/Å³

Elastic Properties

K_VRH

141.905

GPa

G_VRH

37.166

GPa

Young's Modulus E

102.546

GPa

Poisson Ratio ν

0.380

Pugh Ratio K/G

3.818

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.469

Lame λ

117.128

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

1.4503

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.260%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3231

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.173

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebwyb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1180259

Reference Citation

The crystal structure and related material properties of MnAsRh were obtained from the Materials Project database (MP-ID: mp-1180259, 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_MnAsRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36109700
_cell_length_b   6.36109710
_cell_length_c   3.72029500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999429
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAsRh
_chemical_formula_sum   'Mn3 As3 Rh3'
_cell_volume   130.36832278
_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  0.26007400  0.26007400  0.00000000  1.0
  Mn  Mn1  1  0.00000000  0.73992600  0.00000000  1.0
  Mn  Mn2  1  0.73992600  0.00000000  0.00000000  1.0
  As  As3  1  0.00000000  0.00000000  0.50000000  1.0
  As  As4  1  0.33333300  0.66666700  0.00000000  1.0
  As  As5  1  0.66666700  0.33333300  0.00000000  1.0
  Rh  Rh6  1  0.38599500  0.00000000  0.50000000  1.0
  Rh  Rh7  1  0.61400500  0.61400500  0.50000000  1.0
  Rh  Rh8  1  0.00000000  0.38599500  0.50000000  1.0

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