La3CrW(SO2)3

High-Entropy Materials HEA

MP-ID: mp-866693 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

La3CrW(SO2)3

MP-ID

mp-866693

Elements

Sites

Density

6.3778

g/cm³

Volume

439.88

Å³

Cell a

9.4978

Cell b

9.4978

Cell c

5.6307

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/m

Point Group

6/m

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
10.76	8.2253	17.4	(1,0,-1,0)
18.69	4.7489	11.1	(2,-1,-1,0)
19.10	4.6463	4.5	(1,0,-1,1)
24.52	3.6302	53.7	(2,-1,-1,1)
26.84	3.3211	54.7	(2,0,-2,1)
28.72	3.1089	29.1	(3,-1,-2,0)
31.78	2.8153	24.2	(0,0,0,2)
32.66	2.7418	22.8	(3,0,-3,0)
32.91	2.7216	100.0	(3,-1,-2,1)
33.65	2.6636	5.6	(1,0,-1,2)
36.45	2.4651	2.5	(3,0,-3,1)
38.76	2.3232	4.6	(2,0,-2,2)
38.76	2.3232	2.3	(2,-2,0,2)
39.50	2.2813	4.7	(4,-1,-3,0)
42.77	2.1143	1.2	(3,1,-4,1)
42.77	2.1143	2.3	(4,-1,-3,1)
43.36	2.0868	38.6	(3,-1,-2,2)
44.04	2.0563	5.3	(4,0,-4,0)
46.22	1.9642	13.5	(3,0,-3,2)
47.05	1.9316	3.5	(4,0,-4,1)
47.05	1.9316	1.7	(4,-4,0,1)
48.23	1.8870	7.2	(5,-2,-3,0)
50.87	1.7949	7.0	(4,1,-5,0)
50.87	1.7949	14.1	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-2.75798

eV/atom

Energy/atom

-8.43792

eV/atom

Energy above Hull

0.0981

eV/atom

Uncorrected Energy

-7.5759

eV/atom

Volume/atom

15.71

Å³

c/a Ratio

0.5928

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013640

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.4003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.6423

J/mol·K

Ω Parameter

0.4764

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.930%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9216

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.109

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8701

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaadonlx aaadwfcu aaadwqov

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866693

Reference Citation

The crystal structure and related material properties of La3CrW(SO2)3 were obtained from the Materials Project database (MP-ID: mp-866693, 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_La3CrW(SO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.49775962
_cell_length_b   9.49775962
_cell_length_c   5.63067900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999735
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3CrW(SO2)3
_chemical_formula_sum   'La6 Cr2 W2 S6 O12'
_cell_volume   439.87953786
_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
  La  La0  1  0.68037300  0.08889000  0.25000000  1.0
  La  La1  1  0.31962700  0.91111000  0.75000000  1.0
  La  La2  1  0.91111000  0.59148300  0.25000000  1.0
  La  La3  1  0.40851700  0.31962700  0.25000000  1.0
  La  La4  1  0.59148300  0.68037300  0.75000000  1.0
  La  La5  1  0.08889000  0.40851700  0.75000000  1.0
  Cr  Cr6  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr7  1  0.00000000  0.00000000  0.50000000  1.0
  W  W8  1  0.66666700  0.33333300  0.75000000  1.0
  W  W9  1  0.33333300  0.66666700  0.25000000  1.0
  S  S10  1  0.04550400  0.22679300  0.25000000  1.0
  S  S11  1  0.95449600  0.77320700  0.75000000  1.0
  S  S12  1  0.77320700  0.81871200  0.25000000  1.0
  S  S13  1  0.18128800  0.95449600  0.25000000  1.0
  S  S14  1  0.81871200  0.04550400  0.75000000  1.0
  S  S15  1  0.22679300  0.18128800  0.75000000  1.0
  O  O16  1  0.83951400  0.36592500  0.97518900  1.0
  O  O17  1  0.16048600  0.63407500  0.47518900  1.0
  O  O18  1  0.63407500  0.47358900  0.97518900  1.0
  O  O19  1  0.52641100  0.16048600  0.97518900  1.0
  O  O20  1  0.47358900  0.83951400  0.47518900  1.0
  O  O21  1  0.36592500  0.52641100  0.47518900  1.0
  O  O22  1  0.16048600  0.63407500  0.02481100  1.0
  O  O23  1  0.83951400  0.36592500  0.52481100  1.0
  O  O24  1  0.36592500  0.52641100  0.02481100  1.0
  O  O25  1  0.47358900  0.83951400  0.02481100  1.0
  O  O26  1  0.52641100  0.16048600  0.52481100  1.0
  O  O27  1  0.63407500  0.47358900  0.52481100  1.0

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