Sm3CrS6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1209031 · Space group: Pnnm (#58)

Materials Project API

Basic Information

Formula

Sm3CrS6

MP-ID

mp-1209031

Elements

Sites

Density

5.5027

g/cm³

Volume

839.48

Å³

Cell a

3.8451

Cell b

13.5328

Cell c

16.1333

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnnm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic P

Stability

Yes

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.97	8.0667	14.2	(0,0,2)
13.08	6.7664	6.6	(0,2,0)
17.10	5.1841	11.4	(0,2,2)
17.75	4.9976	1.5	(0,1,3)
20.44	4.3443	13.0	(0,3,1)
21.10	4.2100	22.0	(0,2,3)
22.04	4.0333	2.7	(0,0,4)
22.58	3.9371	27.9	(0,3,2)
23.01	3.8653	39.9	(0,1,4)
23.79	3.7403	36.5	(1,0,1)
24.06	3.6987	20.3	(1,1,0)
25.71	3.4645	86.0	(0,2,4)
25.78	3.4561	23.9	(0,3,3)
26.34	3.3832	12.8	(0,4,0)
26.51	3.3621	51.0	(1,1,2)
26.93	3.3112	50.1	(0,4,1)
27.24	3.2735	50.0	(1,2,1)
28.44	3.1387	5.6	(0,1,5)
28.54	3.1278	15.5	(1,0,3)
28.61	3.1199	6.3	(0,4,2)
28.91	3.0883	16.2	(1,2,2)
29.31	3.0475	2.4	(1,1,3)
30.55	2.9262	1.0	(1,3,0)
30.70	2.9125	6.9	(0,2,5)

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Energy Properties

Formation Energy/atom

-2.02595

eV/atom

Energy/atom

-6.88926

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.2932

eV/atom

Volume/atom

20.99

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9964

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

41.8279

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.192%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6449

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.153

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.532

Family

S-rich Multi-Component

Matrix Element

S · 0.600

Related Tasks

Related computation task IDs (2)

aaadrrxu aaagaohr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1209031

Reference Citation

The crystal structure and related material properties of Sm3CrS6 were obtained from the Materials Project database (MP-ID: mp-1209031, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Sm3CrS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84504527
_cell_length_b   13.53277870
_cell_length_c   16.13331053
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3CrS6
_chemical_formula_sum   'Sm12 Cr4 S24'
_cell_volume   839.48304736
_cell_formula_units_Z   4
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
  Sm  Sm0  1  0.00000000  0.55152824  0.28077627  1.0
  Sm  Sm1  1  -0.00000000  0.44847176  0.71922373  1.0
  Sm  Sm2  1  0.50000000  0.94847176  0.78077627  1.0
  Sm  Sm3  1  0.50000000  0.05152824  0.21922373  1.0
  Sm  Sm4  1  -0.00000000  0.75820593  0.09698530  1.0
  Sm  Sm5  1  0.00000000  0.24179407  0.90301470  1.0
  Sm  Sm6  1  0.50000000  0.74179407  0.59698530  1.0
  Sm  Sm7  1  0.50000000  0.25820593  0.40301470  1.0
  Sm  Sm8  1  0.00000000  0.31982174  0.14796619  1.0
  Sm  Sm9  1  0.00000000  0.68017826  0.85203381  1.0
  Sm  Sm10  1  0.50000000  0.18017826  0.64796619  1.0
  Sm  Sm11  1  0.50000000  0.81982174  0.35203381  1.0
  Cr  Cr12  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr13  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr14  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr15  1  0.50000000  0.50000000  0.50000000  1.0
  S  S16  1  0.00000000  0.12158268  0.10452494  1.0
  S  S17  1  -0.00000000  0.87841732  0.89547506  1.0
  S  S18  1  0.50000000  0.37841732  0.60452494  1.0
  S  S19  1  0.50000000  0.62158268  0.39547506  1.0
  S  S20  1  0.00000000  0.18894100  0.28960005  1.0
  S  S21  1  -0.00000000  0.81105900  0.71039995  1.0
  S  S22  1  0.50000000  0.31105900  0.78960005  1.0
  S  S23  1  0.50000000  0.68894100  0.21039995  1.0
  S  S24  1  -0.00000000  0.17751706  0.51988065  1.0
  S  S25  1  0.00000000  0.82248294  0.48011935  1.0
  S  S26  1  0.50000000  0.32248294  0.01988065  1.0
  S  S27  1  0.50000000  0.67751706  0.98011935  1.0
  S  S28  1  -0.00000000  0.52303130  0.09622134  1.0
  S  S29  1  0.00000000  0.47696870  0.90377866  1.0
  S  S30  1  0.50000000  0.97696870  0.59622134  1.0
  S  S31  1  0.50000000  0.02303130  0.40377866  1.0
  S  S32  1  -0.00000000  0.10165090  0.75409065  1.0
  S  S33  1  0.00000000  0.89834910  0.24590935  1.0
  S  S34  1  0.50000000  0.39834910  0.25409065  1.0
  S  S35  1  0.50000000  0.60165090  0.74590935  1.0
  S  S36  1  0.00000000  0.41941794  0.42677752  1.0
  S  S37  1  -0.00000000  0.58058206  0.57322248  1.0
  S  S38  1  0.50000000  0.08058206  0.92677752  1.0
  S  S39  1  0.50000000  0.91941794  0.07322248  1.0

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