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Sc5CrOsC7

High-Entropy Materials HEA

MP-ID: mp-3321947 · Space group: Amm2 (#38)

Basic Information

Formula
Sc5CrOsC7
MP-ID
mp-3321947
Elements
4
Sites
14
Density
5.4803
g/cm³
Volume
166.98
ų
Cell a
7.7740
Å
Cell b
7.7740
Å
Cell c
3.2319
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
121.25
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
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
13.07 6.7746 82.4 (1,-1,0,0)
13.32 6.6459 100.0 (1,0,-1,0)
22.88 3.8861 34.4 (2,-1,-1,0)
23.33 3.8131 10.6 (1,1,-2,0)
26.31 3.3873 6.2 (2,-2,0,0)
26.83 3.3229 23.1 (2,0,-2,0)
27.60 3.2319 9.2 (0,0,0,1)
30.65 2.9170 18.8 (1,-1,0,1)
30.76 2.9065 35.5 (1,0,-1,1)
35.15 2.5534 33.9 (3,-2,-1,0)
35.45 2.5324 52.4 (3,-1,-2,0)
35.94 2.4985 28.8 (2,1,-3,0)
36.15 2.4849 14.9 (2,-1,-1,1)
36.15 2.4849 14.9 (1,-2,1,1)
36.44 2.4655 73.5 (1,1,-2,1)
38.50 2.3383 81.8 (2,-2,0,1)
38.87 2.3168 23.0 (2,0,-2,1)
39.92 2.2582 3.1 (3,-3,0,0)
40.73 2.2153 8.7 (3,0,-3,0)
40.73 2.2153 8.7 (0,3,-3,0)
45.26 2.0036 14.3 (3,-2,-1,1)
45.26 2.0036 14.3 (2,-3,1,1)
45.50 1.9934 5.6 (3,-1,-2,1)
45.91 1.9767 8.9 (2,1,-3,1)
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Energy Properties

Formation Energy/atom
-0.52695
eV/atom
Energy/atom
-14.43278
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.4328
eV/atom
Volume/atom
11.93
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
0.1787
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.001070
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0913
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0731
J/mol·K
Ω Parameter
0.2871
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.209%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5544
smaller = more stable mixing
VEC
4.071
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-93.278
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7872
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3321947
Reference Citation

The crystal structure and related material properties of Sc5CrOsC7 were obtained from the Materials Project database (MP-ID: mp-3321947, 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_Sc5CrOsC7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77403641
_cell_length_b   7.77403596
_cell_length_c   3.23193655
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.25370366
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5CrOsC7
_chemical_formula_sum   'Sc5 Cr1 Os1 C7'
_cell_volume   166.97838369
_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
  Sc  Sc0  1  0.08151634  0.33992812  0.50000000  1.0
  Sc  Sc1  1  0.34163169  0.08199212  0.50000000  1.0
  Sc  Sc2  1  0.49965047  0.50034953  0.00000000  1.0
  Sc  Sc3  1  0.91800788  0.65836831  0.50000000  1.0
  Sc  Sc4  1  0.66007188  0.91848366  0.50000000  1.0
  Cr  Cr5  1  0.71171532  0.28828468  0.00000000  1.0
  Os  Os6  1  0.28448291  0.71551709  0.00000000  1.0
  C  C7  1  0.99937906  0.00062094  0.00000000  1.0
  C  C8  1  0.98942485  0.48809178  0.00000000  1.0
  C  C9  1  0.51190822  0.01057515  0.00000000  1.0
  C  C10  1  0.17620266  0.17606069  0.00000000  1.0
  C  C11  1  0.82393931  0.82379734  0.00000000  1.0
  C  C12  1  0.62274204  0.37725796  0.50000000  1.0
  C  C13  1  0.37932537  0.62067463  0.50000000  1.0
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