Mn2SiRh

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1014005 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Mn2SiRh

MP-ID

mp-1014005

Elements

Sites

Density

7.4266

g/cm³

Volume

53.86

Å³

Cell a

4.2389

Cell b

4.2389

Cell c

4.2389

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 8)

2θ	d (Å)	I	hkl
25.74	3.4610	25.6	(1,1,1)
29.81	2.9973	1.1	(1,1,0)
42.66	2.1194	100.0	(2,1,1)
50.49	1.8075	12.2	(2,2,1)
61.92	1.4987	15.6	(2,2,0)
68.19	1.3753	4.8	(3,2,2)
78.10	1.2237	30.8	(3,3,2)
83.86	1.1537	3.6	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.21753

eV/atom

Energy/atom

-15.78670

eV/atom

Energy above Hull

0.3316

eV/atom

Uncorrected Energy

-7.8925

eV/atom

Volume/atom

13.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.2411

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.134450

μB/Å³

Elastic Properties

K_VRH

134.270

GPa

G_VRH

41.113

GPa

Young's Modulus E

111.916

GPa

Poisson Ratio ν

0.361

Pugh Ratio K/G

3.266

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-5.027

Lame λ

106.861

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.4870

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.798%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3016

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.896

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaddlpm aaadmeep aaadwoxt aaaeskzy aaafbrlx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014005

Reference Citation

The crystal structure and related material properties of Mn2SiRh were obtained from the Materials Project database (MP-ID: mp-1014005, 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_Mn2SiRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23888312
_cell_length_b   4.23888312
_cell_length_c   4.23888312
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2SiRh
_chemical_formula_sum   'Mn2 Si1 Rh1'
_cell_volume   53.85664904
_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  0.75000000  0.75000000  0.75000000  1.0
  Mn  Mn1  1  0.25000000  0.25000000  0.25000000  1.0
  Si  Si2  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh3  1  0.50000000  0.50000000  0.50000000  1.0

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