Navigation

HEAS Data Platform · Materials Science Database

Sm(BC)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-6916 · Space group: P4/mbm (#127)

Basic Information

Formula
Sm(BC)2
MP-ID
mp-6916
Elements
3
Sites
10
Density
6.0607
g/cm³
Volume
107.40
ų
Cell a
3.7355
Å
Cell b
5.3621
Å
Cell c
5.3621
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mbm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 23)
2θd (Å)Ihkl
23.46 3.7916 86.3 (0,1,1)
23.82 3.7355 25.7 (1,0,0)
33.42 2.6810 36.5 (0,2,0)
33.68 2.6610 100.0 (1,1,1)
41.46 2.1781 55.1 (1,2,0)
47.99 1.8958 16.5 (0,2,2)
48.76 1.8678 11.0 (2,0,0)
54.08 1.6956 27.1 (0,3,1)
54.26 1.6905 20.8 (1,2,2)
54.79 1.6755 18.4 (2,1,1)
59.91 1.5440 25.9 (1,3,1)
60.40 1.5325 13.9 (2,2,0)
70.21 1.3405 3.7 (0,4,0)
70.82 1.3305 10.2 (2,2,2)
75.18 1.2639 2.9 (0,3,3)
75.32 1.2617 10.8 (1,4,0)
75.77 1.2555 19.7 (2,3,1)
76.51 1.2452 1.3 (3,0,0)
80.03 1.1990 7.6 (0,4,2)
80.17 1.1972 9.5 (1,3,3)
81.33 1.1830 7.7 (3,1,1)
84.95 1.1416 11.3 (1,4,2)
86.10 1.1293 6.7 (3,2,0)
Get direct link

Energy Properties

Formation Energy/atom
-0.52883
eV/atom
Energy/atom
-13.39285
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.3929
eV/atom
Volume/atom
10.74
ų
c/a Ratio
1.4354

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
173.961
GPa
GVRH
119.281
GPa
Young's Modulus E
291.271
GPa
Poisson Ratio ν
0.221
Pugh Ratio K/G
1.458
Vickers Hardness Est.
18.090
GPa
Ductility
Ductile
Anisotropy
0.816
Lame λ
94.440
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.800

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
1.0501
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.513%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5045
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.867
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.441
Family
B-rich Multi-Component
Matrix Element
B · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8160
Homogeneous Poisson ν
0.2210
Debye Temperature
1,076.4
K
Sound Velocity
4,908.8
m/s
Homogeneity
0.2210

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-6916
Reference Citation

The crystal structure and related material properties of Sm(BC)2 were obtained from the Materials Project database (MP-ID: mp-6916, database version v2026.09.28).

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_Sm(BC)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73550848
_cell_length_b   5.36208568
_cell_length_c   5.36208568
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm(BC)2
_chemical_formula_sum   'Sm2 B4 C4'
_cell_volume   107.40320100
_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
  Sm  Sm0  1  -0.00000000  0.50000000  0.50000000  1.0
  Sm  Sm1  1  -0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.50000000  0.63715534  0.13715534  1.0
  B  B3  1  0.50000000  0.86284466  0.63715534  1.0
  B  B4  1  0.50000000  0.13715534  0.36284466  1.0
  B  B5  1  0.50000000  0.36284466  0.86284466  1.0
  C  C6  1  0.50000000  0.66150823  0.83849177  1.0
  C  C7  1  0.50000000  0.83849177  0.33849177  1.0
  C  C8  1  0.50000000  0.33849177  0.16150823  1.0
  C  C9  1  0.50000000  0.16150823  0.66150823  1.0
Get direct link