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Nd4CrS7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1191709 · Space group: P6_3 (#173)

Basic Information

Formula
Nd4CrS7
MP-ID
mp-1191709
Elements
3
Sites
24
Density
4.8295
g/cm³
Volume
586.87
ų
Cell a
6.4771
Å
Cell b
10.2244
Å
Cell c
10.2342
Å
α Angle
120.01
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P6_3
Point Group
6
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.98 8.8618 32.2 (0,0,0,1)
9.98 8.8595 32.4 (0,1,-1,-1)
9.99 8.8533 33.5 (0,1,-1,0)
16.96 5.2292 48.7 (1,0,-1,1)
16.96 5.2288 49.0 (1,1,-2,-1)
16.96 5.2275 48.3 (1,1,-2,0)
17.33 5.1171 13.7 (0,1,-1,-2)
17.34 5.1135 13.2 (0,1,-1,1)
17.35 5.1122 13.2 (0,2,-2,-1)
22.14 4.0152 40.4 (1,1,-2,-2)
22.15 4.0135 40.5 (1,1,-2,1)
22.15 4.0129 41.2 (1,2,-3,-1)
24.34 3.6571 81.4 (1,0,-1,2)
24.34 3.6564 82.4 (1,2,-3,-2)
24.36 3.6547 81.9 (1,2,-3,0)
26.61 3.3500 100.0 (0,1,-1,-3)
26.61 3.3496 1.5 (0,2,-2,-3)
26.62 3.3483 1.5 (0,1,-1,2)
26.63 3.3473 98.7 (0,3,-3,-2)
26.63 3.3469 99.2 (0,2,-2,1)
26.64 3.3463 1.5 (0,3,-3,-1)
27.54 3.2386 45.5 (2,0,-2,0)
29.36 3.0418 6.6 (2,0,-2,1)
29.36 3.0417 6.5 (2,1,-3,-1)
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Energy Properties

Formation Energy/atom
-1.88307
eV/atom
Energy/atom
-6.69036
eV/atom
Energy above Hull
0.2243
eV/atom
Uncorrected Energy
-6.3969
eV/atom
Volume/atom
24.45
ų
c/a Ratio
1.5801

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.5426
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.012850
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.583
Element Family
Metalloid-Nonmetal
Solute Fraction
0.417
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8877
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3803
J/mol·K
Ω Parameter
0.0715
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.539%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6722
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-86.725
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8080
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.440
Family
S-rich Multi-Component
Matrix Element
S · 0.583

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1191709
Reference Citation

The crystal structure and related material properties of Nd4CrS7 were obtained from the Materials Project database (MP-ID: mp-1191709, 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_Nd4CrS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47709500
_cell_length_b   10.22441039
_cell_length_c   10.23422129
_cell_angle_alpha   120.01484781
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd4CrS7
_chemical_formula_sum   'Nd8 Cr2 S14'
_cell_volume   586.86603800
_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  0.47815600  0.99992300  0.00011400  1.0
  Nd  Nd1  1  0.97815600  0.00007700  0.99988600  1.0
  Nd  Nd2  1  0.25184800  0.25331900  0.39571300  1.0
  Nd  Nd3  1  0.25227100  0.60417300  0.85720500  1.0
  Nd  Nd4  1  0.25207200  0.14217200  0.74587900  1.0
  Nd  Nd5  1  0.75184800  0.74668100  0.60428700  1.0
  Nd  Nd6  1  0.75227100  0.39582700  0.14279500  1.0
  Nd  Nd7  1  0.75207200  0.85782800  0.25412100  1.0
  Cr  Cr8  1  0.83501500  0.33197200  0.66678700  1.0
  Cr  Cr9  1  0.33501500  0.66802800  0.33321300  1.0
  S  S10  1  0.72533900  0.16308400  0.25634900  1.0
  S  S11  1  0.72583300  0.74408400  0.90713100  1.0
  S  S12  1  0.72566500  0.09386800  0.83593200  1.0
  S  S13  1  0.22533900  0.83691600  0.74365100  1.0
  S  S14  1  0.22583300  0.25591600  0.09286900  1.0
  S  S15  1  0.22566500  0.90613200  0.16406800  1.0
  S  S16  1  0.99303500  0.10014800  0.51292400  1.0
  S  S17  1  0.99324900  0.48707600  0.58774400  1.0
  S  S18  1  0.99332000  0.41274600  0.89923800  1.0
  S  S19  1  0.49303500  0.89985200  0.48707600  1.0
  S  S20  1  0.49324900  0.51292400  0.41225600  1.0
  S  S21  1  0.49332000  0.58725400  0.10076200  1.0
  S  S22  1  0.46419700  0.33368300  0.66687500  1.0
  S  S23  1  0.96419700  0.66631700  0.33312500  1.0
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