Mn2SiNi

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-999558 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Mn2SiNi

MP-ID

mp-999558

Elements

Sites

Density

7.1966

g/cm³

Volume

45.38

Å³

Cell a

4.0036

Cell b

4.0036

Cell c

4.0036

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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
27.28	3.2689	5.4	(1,1,1)
31.60	2.8310	4.5	(1,1,0)
45.30	2.0018	100.0	(2,1,1)
53.69	1.7071	2.3	(2,2,1)
56.29	1.6345	1.1	(2,2,2)
66.00	1.4155	14.8	(2,2,0)
75.02	1.2660	1.2	(3,2,1)
83.68	1.1557	29.4	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.28305

eV/atom

Energy/atom

-7.66543

eV/atom

Energy above Hull

0.0900

eV/atom

Uncorrected Energy

-7.6654

eV/atom

Volume/atom

11.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8769

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.085440

μB/Å³

Elastic Properties

K_VRH

198.379

GPa

G_VRH

89.790

GPa

Young's Modulus E

234.057

GPa

Poisson Ratio ν

0.303

Pugh Ratio K/G

2.209

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

1.211

Lame λ

138.519

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

0.4427

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.301%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1775

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacipsn aaadurxx aaadyaxw aaaetrcc aaafishm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999558

Reference Citation

The crystal structure and related material properties of Mn2SiNi were obtained from the Materials Project database (MP-ID: mp-999558, 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_Mn2SiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00356364
_cell_length_b   4.00356364
_cell_length_c   4.00356364
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2SiNi
_chemical_formula_sum   'Mn2 Si1 Ni1'
_cell_volume   45.37589580
_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  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.25000000  0.25000000  0.25000000  1.0
  Si  Si2  1  0.75000000  0.75000000  0.75000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.50000000  1.0

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