Mn2SiRu

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-999576 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Mn2SiRu

MP-ID

mp-999576

Elements

Sites

Density

8.1170

g/cm³

Volume

48.90

Å³

Cell a

4.1046

Cell b

4.1046

Cell c

4.1046

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 10)

2θ	d (Å)	I	hkl
26.60	3.3514	13.4	(1,1,1)
30.81	2.9024	12.9	(1,1,0)
44.13	2.0523	100.0	(2,1,1)
52.27	1.7502	6.3	(2,2,1)
54.78	1.6757	3.4	(2,2,2)
64.18	1.4512	15.4	(2,2,0)
70.75	1.3317	2.6	(3,2,2)
72.87	1.2980	4.1	(3,2,1)
81.18	1.1849	30.7	(3,3,2)
87.27	1.1171	2.0	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.44015

eV/atom

Energy/atom

-16.33140

eV/atom

Energy above Hull

0.0181

eV/atom

Uncorrected Energy

-16.3314

eV/atom

Volume/atom

12.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9985

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.040870

μB/Å³

Elastic Properties

K_VRH

218.838

GPa

G_VRH

121.126

GPa

Young's Modulus E

306.778

GPa

Poisson Ratio ν

0.266

Pugh Ratio K/G

1.807

Vickers Hardness Est.

13.564

GPa

Ductility

Brittle

Anisotropy

0.208

Lame λ

138.087

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

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2080

Homogeneous Poisson ν

0.2660

Debye Temperature

555.2

Sound Velocity

4,297.0

m/s

Homogeneity

0.2660

Related Tasks

Related computation task IDs (5)

aaacirau aaadrmne aaaeulgf aaafsabu aaafzxld

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999576

Reference Citation

The crystal structure and related material properties of Mn2SiRu were obtained from the Materials Project database (MP-ID: mp-999576, 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

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Raw CIF Data

# generated using pymatgen
data_Mn2SiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10463913
_cell_length_b   4.10463913
_cell_length_c   4.10463913
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2SiRu
_chemical_formula_sum   'Mn2 Si1 Ru1'
_cell_volume   48.90012213
_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  0.75000000  0.75000000  0.75000000  1.0
  Si  Si2  1  0.25000000  0.25000000  0.25000000  1.0
  Ru  Ru3  1  0.50000000  0.50000000  0.50000000  1.0

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