Sr(Mo3S4)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-8736 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Sr(Mo3S4)2

MP-ID

mp-8736

Elements

Sites

Density

5.2539

g/cm³

Volume

290.71

Å³

Cell a

6.5465

Cell b

6.6419

Cell c

6.6887

α Angle

89.58

β Angle

89.69

γ Angle

88.40

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
13.24	6.6884	95.7	(0,0,1)
13.34	6.6391	92.5	(0,1,0)
13.53	6.5439	100.0	(1,0,0)
18.76	4.7291	20.8	(0,1,1)
18.77	4.7271	23.6	(1,1,0)
18.90	4.6949	18.6	(0,1,-1)
18.92	4.6896	24.7	(1,0,1)
19.02	4.6654	17.8	(1,0,-1)
19.31	4.5967	18.2	(1,-1,0)
22.94	3.8766	19.9	(1,1,1)
23.14	3.8442	6.2	(1,1,-1)
23.47	3.7908	6.2	(1,-1,-1)
23.50	3.7859	4.9	(1,-1,1)
29.83	2.9954	2.4	(0,1,2)
29.84	2.9944	2.4	(1,2,0)
29.94	2.9841	2.1	(1,0,2)
29.96	2.9821	1.9	(0,2,1)
30.01	2.9780	24.0	(0,1,-2)
30.07	2.9717	2.6	(1,0,-2)
30.11	2.9680	2.2	(2,1,0)
30.14	2.9649	2.8	(0,2,-1)
30.35	2.9451	3.4	(2,0,1)
30.48	2.9331	23.6	(2,0,-1)
30.54	2.9276	26.1	(1,-2,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.03371

eV/atom

Energy/atom

-16.75703

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.7570

eV/atom

Volume/atom

19.38

Å³

c/a Ratio

1.0217

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8823

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3355

J/mol·K

Ω Parameter

2.0777

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.515%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4137

smaller = more stable mixing

VEC

5.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.068

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8031

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmxbe aaadtgbq aaaeuetq aaafinjz aaagaykn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8736

Reference Citation

The crystal structure and related material properties of Sr(Mo3S4)2 were obtained from the Materials Project database (MP-ID: mp-8736, 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_Sr(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54651989
_cell_length_b   6.64188151
_cell_length_c   6.68867956
_cell_angle_alpha   89.57599036
_cell_angle_beta   89.69171961
_cell_angle_gamma   88.39600432
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr(Mo3S4)2
_chemical_formula_sum   'Sr1 Mo6 S8'
_cell_volume   290.70606485
_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
  Sr  Sr0  1  -0.00000000  0.00000000  0.00000000  1.0
  Mo  Mo1  1  0.41863773  0.23197993  0.56156201  1.0
  Mo  Mo2  1  0.76074589  0.43876044  0.57902977  1.0
  Mo  Mo3  1  0.23925411  0.56123956  0.42097023  1.0
  Mo  Mo4  1  0.43580985  0.58290506  0.76833841  1.0
  Mo  Mo5  1  0.56419015  0.41709494  0.23166159  1.0
  Mo  Mo6  1  0.58136227  0.76802007  0.43843799  1.0
  S  S7  1  0.87343383  0.61517346  0.26048280  1.0
  S  S8  1  0.12656617  0.38482654  0.73951720  1.0
  S  S9  1  0.26166571  0.87669855  0.62053269  1.0
  S  S10  1  0.73833429  0.12330145  0.37946731  1.0
  S  S11  1  0.74603860  0.75952440  0.75302286  1.0
  S  S12  1  0.25396140  0.24047560  0.24697714  1.0
  S  S13  1  0.61591319  0.26508544  0.87335146  1.0
  S  S14  1  0.38408681  0.73491456  0.12664854  1.0

Get direct link