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NdCrS2O

High-Entropy Materials HEA

MP-ID: mp-546561 · Space group: C2/m (#12)

Basic Information

Formula
NdCrS2O
MP-ID
mp-546561
Elements
4
Sites
10
Density
5.2965
g/cm³
Volume
173.29
ų
Cell a
6.1111
Å
Cell b
6.1111
Å
Cell c
7.9817
Å
α Angle
89.92
°
β Angle
89.92
°
γ Angle
35.55
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.09 7.9817 15.1 (0,0,1)
15.23 5.8194 35.0 (1,1,0)
18.86 4.7057 13.0 (1,1,1)
22.28 3.9909 7.4 (0,0,2)
25.07 3.5527 1.2 (1,0,0)
27.07 3.2936 36.3 (1,1,2)
27.11 3.2890 38.7 (1,1,-2)
27.48 3.2463 76.9 (1,0,1)
27.49 3.2452 30.7 (1,0,-1)
30.73 2.9097 35.5 (2,2,0)
32.74 2.7350 27.3 (2,2,1)
33.32 2.6891 1.4 (2,1,0)
33.69 2.6606 25.7 (0,0,3)
33.77 2.6542 37.2 (1,0,2)
35.21 2.5492 14.9 (2,1,1)
35.23 2.5476 100.0 (2,1,-1)
37.14 2.4211 3.2 (1,1,3)
37.18 2.4183 8.6 (1,1,-3)
38.25 2.3528 2.1 (2,2,2)
38.31 2.3495 19.0 (2,2,-2)
40.43 2.2312 24.3 (2,1,2)
42.44 2.1301 2.1 (1,0,3)
42.46 2.1291 41.2 (1,0,-3)
45.45 1.9954 10.4 (0,0,4)
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Energy Properties

Formation Energy/atom
-2.18349
eV/atom
Energy/atom
-7.71228
eV/atom
Energy above Hull
0.0391
eV/atom
Uncorrected Energy
-6.9739
eV/atom
Volume/atom
17.33
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.9999
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.034620
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
0.2692
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.351%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8012
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-35.456
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
AM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-546561
Reference Citation

The crystal structure and related material properties of NdCrS2O were obtained from the Materials Project database (MP-ID: mp-546561, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_NdCrS2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11105699
_cell_length_b   6.11105699
_cell_length_c   7.98173410
_cell_angle_alpha   89.91759493
_cell_angle_beta   89.91759493
_cell_angle_gamma   35.54634829
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdCrS2O
_chemical_formula_sum   'Nd2 Cr2 S4 O2'
_cell_volume   173.29082462
_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
  Nd  Nd0  1  0.26585200  0.26585200  0.29389800  1.0
  Nd  Nd1  1  0.73414800  0.73414800  0.70610200  1.0
  Cr  Cr2  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr3  1  0.50000000  0.50000000  0.00000000  1.0
  S  S4  1  0.13724700  0.13724700  0.97105500  1.0
  S  S5  1  0.45523000  0.45523000  0.69821600  1.0
  S  S6  1  0.54477000  0.54477000  0.30178400  1.0
  S  S7  1  0.86275300  0.86275300  0.02894500  1.0
  O  O8  1  0.83346900  0.83346900  0.43898800  1.0
  O  O9  1  0.16653100  0.16653100  0.56101200  1.0
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