Mn5Si3

传统材料 TRA

MP-ID: mp-1111 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Mn5Si3

MP-ID

mp-1111

Elements

Sites

Density

5.8945

g/cm³

Volume

202.24

Å³

Cell a

6.9574

Cell b

6.9610

Cell c

4.8210

α Angle

90.00

β Angle

90.00

γ Angle

119.98

Space Group

P6_3/mcm

Point Group

6/mmm

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
14.69	6.0294	7.2	(0,1,-1,0)
14.70	6.0263	7.0	(1,-1,0,0)
14.70	6.0263	7.1	(1,0,-1,0)
25.59	3.4805	5.3	(1,-2,1,0)
25.59	3.4805	5.3	(1,1,-2,0)
25.61	3.4787	5.1	(2,-1,-1,0)
29.63	3.0147	27.8	(0,2,-2,0)
29.65	3.0132	27.9	(2,-2,0,0)
29.65	3.0132	27.8	(2,0,-2,0)
31.71	2.8219	23.3	(1,-2,1,1)
31.71	2.8219	11.7	(1,1,-2,-1)
31.71	2.8219	11.7	(1,1,-2,1)
31.72	2.8210	11.4	(2,-1,-1,-1)
31.72	2.8210	11.4	(2,-1,-1,1)
37.30	2.4105	69.2	(0,0,0,2)
39.55	2.2787	43.4	(1,-3,2,0)
39.55	2.2787	43.4	(1,2,-3,0)
39.56	2.2782	42.8	(2,-3,1,0)
39.56	2.2782	42.8	(2,1,-3,0)
39.57	2.2774	44.1	(3,-2,-1,0)
39.57	2.2774	44.2	(3,-1,-2,0)
40.29	2.2383	27.2	(0,1,-1,-2)
40.29	2.2383	27.2	(0,1,-1,2)
40.30	2.2381	27.1	(1,-1,0,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.46221

eV/atom

Energy/atom

-12.92945

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.9295

eV/atom

Volume/atom

12.64

Å³

c/a Ratio

0.6929

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.9038

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.137980

μB/Å³

Elastic Properties

K_VRH

313.656

GPa

G_VRH

101.503

GPa

Young's Modulus E

274.860

GPa

Poisson Ratio ν

0.354

Pugh Ratio K/G

3.090

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-3.142

Lame λ

245.987

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.375

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.889

Family

Binary Alloy

Matrix Element

Mn · 0.625

Related Tasks

Related computation task IDs (5)

aaadmjak aaadsvft aaaelwyi aaaeuluu aaafwwhb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1111

Reference Citation

The crystal structure and related material properties of Mn5Si3 were obtained from the Materials Project database (MP-ID: mp-1111, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mn5Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95738343
_cell_length_b   6.96098831
_cell_length_c   4.82102207
_cell_angle_alpha   89.99999456
_cell_angle_beta   90.00002439
_cell_angle_gamma   119.98301972
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5Si3
_chemical_formula_sum   'Mn10 Si6'
_cell_volume   202.23712317
_cell_formula_units_Z   2
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  0.00030676  0.75708828  0.75001391  1.0
  Mn  Mn1  1  -0.00030676  0.24291172  0.24998609  1.0
  Mn  Mn2  1  0.75677726  0.75708376  0.24998506  1.0
  Mn  Mn3  1  0.75757464  -0.00000048  0.75001364  1.0
  Mn  Mn4  1  0.24322274  0.24291624  0.75001494  1.0
  Mn  Mn5  1  0.24242536  0.00000048  0.24998636  1.0
  Mn  Mn6  1  0.33326739  0.66652221  0.49999921  1.0
  Mn  Mn7  1  0.66673262  0.33347825  -0.00000086  1.0
  Mn  Mn8  1  0.66673261  0.33347779  0.50000079  1.0
  Mn  Mn9  1  0.33326738  0.66652175  0.00000086  1.0
  Si  Si10  1  0.40039129  -0.00000189  0.75000758  1.0
  Si  Si11  1  0.39982937  0.39993010  0.24998740  1.0
  Si  Si12  1  -0.00009829  0.60006796  0.24998669  1.0
  Si  Si13  1  0.00009829  0.39993204  0.75001331  1.0
  Si  Si14  1  0.60017063  0.60006990  0.75001260  1.0
  Si  Si15  1  0.59960871  0.00000189  0.24999242  1.0

Get direct link