Mn3(W5C2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1180495 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Mn3(W5C2)2

MP-ID

mp-1180495

Elements

Sites

Density

15.2879

g/cm³

Volume

445.61

Å³

Cell a

8.0053

Cell b

8.0053

Cell c

8.0278

α Angle

90.00

β Angle

90.00

γ Angle

119.98

Space Group

P6_3/mmc

Point Group

6/mmm

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
12.77	6.9339	65.1	(1,0,-1,0)
12.77	6.9322	32.6	(1,-1,0,0)
16.90	5.2475	4.6	(1,0,-1,1)
16.90	5.2467	2.3	(1,-1,0,1)
22.15	4.0139	12.5	(0,0,0,2)
25.64	3.4738	8.7	(1,0,-1,2)
25.65	3.4736	4.4	(1,-1,0,2)
25.70	3.4670	11.1	(2,0,-2,0)
25.70	3.4661	5.6	(2,-2,0,0)
28.03	3.1828	1.7	(2,0,-2,1)
31.56	2.8346	1.9	(1,1,-2,2)
31.57	2.8343	3.7	(2,-1,-1,2)
34.17	2.6237	2.3	(2,0,-2,2)
34.18	2.6234	1.1	(2,-2,0,2)
34.21	2.6210	29.5	(2,1,-3,0)
34.22	2.6205	29.5	(3,-1,-2,0)
34.22	2.6202	29.5	(3,-2,-1,0)
35.97	2.4965	59.1	(1,0,-1,3)
35.98	2.4964	29.6	(1,-1,0,3)
36.05	2.4915	7.1	(2,1,-3,1)
36.05	2.4911	7.0	(3,-1,-2,1)
36.06	2.4909	7.1	(3,-2,-1,1)
38.97	2.3113	15.8	(3,0,-3,0)
38.97	2.3113	15.8	(0,3,-3,0)

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Energy Properties

Formation Energy/atom

0.24312

eV/atom

Energy/atom

-34.90493

eV/atom

Energy above Hull

0.3154

eV/atom

Uncorrected Energy

-11.1694

eV/atom

Volume/atom

13.11

Å³

c/a Ratio

1.0028

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.2005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

W · 0.588

Element Family

5d-TM

Solute Fraction

0.412

Interstitial Fraction

0.235

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9706

J/mol·K

Ω Parameter

0.6124

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.860%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3386

smaller = more stable mixing

VEC

5.706

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.488

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8726

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.532

Family

Interstitial Alloy

Matrix Element

W · 0.588

Related Tasks

Related computation task IDs (1)

aaadzkgp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1180495

Reference Citation

The crystal structure and related material properties of Mn3(W5C2)2 were obtained from the Materials Project database (MP-ID: mp-1180495, 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_Mn3(W5C2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.00528008
_cell_length_b   8.00528001
_cell_length_c   8.02777600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.98339208
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3(W5C2)2
_chemical_formula_sum   'Mn6 W20 C8'
_cell_volume   445.60657706
_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  0.46678000  0.53322000  0.25000000  1.0
  Mn  Mn1  1  0.46693900  0.93379600  0.25000000  1.0
  Mn  Mn2  1  0.06620400  0.53306100  0.25000000  1.0
  Mn  Mn3  1  0.53322000  0.46678000  0.75000000  1.0
  Mn  Mn4  1  0.53306100  0.06620400  0.75000000  1.0
  Mn  Mn5  1  0.93379600  0.46693900  0.75000000  1.0
  W  W6  1  0.11760300  0.88239700  0.25000000  1.0
  W  W7  1  0.11749400  0.23512700  0.25000000  1.0
  W  W8  1  0.76487300  0.88250600  0.25000000  1.0
  W  W9  1  0.88239700  0.11760300  0.75000000  1.0
  W  W10  1  0.88250600  0.76487300  0.75000000  1.0
  W  W11  1  0.23512700  0.11749400  0.75000000  1.0
  W  W12  1  0.20891800  0.79108300  0.94130100  1.0
  W  W13  1  0.20898400  0.41785600  0.94110900  1.0
  W  W14  1  0.58214400  0.79101600  0.94110900  1.0
  W  W15  1  0.79108300  0.20891800  0.05869900  1.0
  W  W16  1  0.79101600  0.58214400  0.05889100  1.0
  W  W17  1  0.41785600  0.20898400  0.05889100  1.0
  W  W18  1  0.79108300  0.20891800  0.44130100  1.0
  W  W19  1  0.79101600  0.58214400  0.44110900  1.0
  W  W20  1  0.41785600  0.20898400  0.44110900  1.0
  W  W21  1  0.20891800  0.79108300  0.55869900  1.0
  W  W22  1  0.20898400  0.41785600  0.55889100  1.0
  W  W23  1  0.58214400  0.79101600  0.55889100  1.0
  W  W24  1  0.00000000  0.00000000  0.50000000  1.0
  W  W25  1  0.00000000  0.00000000  0.00000000  1.0
  C  C26  1  0.50000000  0.50000000  0.50000000  1.0
  C  C27  1  0.50000000  0.00000000  0.50000000  1.0
  C  C28  1  0.00000000  0.50000000  0.50000000  1.0
  C  C29  1  0.50000000  0.50000000  0.00000000  1.0
  C  C30  1  0.50000000  0.00000000  0.00000000  1.0
  C  C31  1  0.00000000  0.50000000  0.00000000  1.0
  C  C32  1  0.33322400  0.66677600  0.25000000  1.0
  C  C33  1  0.66677600  0.33322400  0.75000000  1.0

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