Zr4MnS8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203464 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Zr4MnS8

MP-ID

mp-3203464

Elements

Sites

Density

4.0559

g/cm³

Volume

276.91

Å³

Cell a

7.0526

Cell b

7.0526

Cell c

8.7431

α Angle

53.53

β Angle

53.53

γ Angle

62.23

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
14.08	6.2918	3.7	(0,0,1)
14.67	6.0378	100.0	(1,1,1)
15.83	5.5968	2.7	(1,0,1)
15.87	5.5847	6.4	(1,0,0)
20.33	4.3679	1.8	(1,1,2)
20.44	4.3450	1.6	(1,1,0)
25.56	3.4856	1.3	(1,0,2)
25.62	3.4769	1.2	(1,0,-1)
26.23	3.3972	3.3	(2,1,2)
26.30	3.3891	3.0	(2,1,1)
28.30	3.1537	35.3	(1,-1,1)
28.37	3.1459	17.2	(0,0,2)
28.61	3.1202	1.1	(2,0,1)
29.59	3.0189	4.3	(2,2,2)
31.98	2.7984	2.0	(2,0,2)
32.01	2.7959	43.2	(1,1,3)
32.05	2.7923	87.2	(2,0,0)
32.15	2.7839	1.1	(1,1,-1)
33.13	2.7041	2.3	(2,1,3)
33.28	2.6919	2.2	(2,1,0)
41.34	2.1839	21.9	(2,2,4)
41.35	2.1837	42.7	(3,1,3)
41.46	2.1779	43.4	(3,1,1)
41.57	2.1725	21.6	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.71226

eV/atom

Energy/atom

-14.78570

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.7857

eV/atom

Volume/atom

21.30

Å³

c/a Ratio

1.2397

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5539

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012830

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

0.0970

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.122%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5893

smaller = more stable mixing

VEC

5.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-74.419

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.610

Family

S-rich Multi-Component

Matrix Element

S · 0.615

Related Tasks

Related computation task IDs (1)

aaahagwe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203464

Reference Citation

The crystal structure and related material properties of Zr4MnS8 were obtained from the Materials Project database (MP-ID: mp-3203464, 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_Zr4MnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05258458
_cell_length_b   7.05258438
_cell_length_c   8.74313002
_cell_angle_alpha   53.52601630
_cell_angle_beta   53.52601419
_cell_angle_gamma   62.23243527
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4MnS8
_chemical_formula_sum   'Zr4 Mn1 S8'
_cell_volume   276.90925502
_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
  Zr  Zr0  1  0.25689449  0.25689449  0.00391836  1.0
  Zr  Zr1  1  0.74310551  0.74310551  0.99608164  1.0
  Zr  Zr2  1  0.24391560  0.75608440  0.50000000  1.0
  Zr  Zr3  1  0.75608440  0.24391560  0.50000000  1.0
  Mn  Mn4  1  0.00000000  0.00000000  0.00000000  1.0
  S  S5  1  0.29312328  0.29312328  0.67330974  1.0
  S  S6  1  0.79260687  0.79260687  0.66271105  1.0
  S  S7  1  0.28366444  0.79737043  0.16689743  1.0
  S  S8  1  0.79737043  0.28366444  0.16689743  1.0
  S  S9  1  0.20262957  0.71633556  0.83310257  1.0
  S  S10  1  0.71633556  0.20262957  0.83310257  1.0
  S  S11  1  0.20739313  0.20739313  0.33728895  1.0
  S  S12  1  0.70687672  0.70687672  0.32669026  1.0

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