Navigation

HEAS Data Platform · Materials Science Database

B13C2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-576 · Space group: R-3m (#166)

Basic Information

Formula
B13C2
MP-ID
mp-576
Elements
2
Sites
15
Density
2.4544
g/cm³
Volume
111.34
ų
Cell a
5.1836
Å
Cell b
5.1836
Å
Cell c
5.1836
Å
α Angle
66.03
°
β Angle
66.03
°
γ Angle
66.03
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
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
19.58 4.5346 8.0 (1,0,0)
19.58 4.5346 4.0 (0,0,1)
22.06 4.0292 40.3 (1,1,1)
23.40 3.8024 86.6 (1,1,0)
31.68 2.8244 6.7 (1,-1,0)
31.68 2.8244 13.3 (1,0,-1)
34.90 2.5709 66.0 (2,1,1)
34.90 2.5709 33.0 (1,1,2)
37.52 2.3974 100.0 (1,-1,1)
37.52 2.3974 50.0 (1,1,-1)
38.94 2.3127 5.4 (2,1,0)
38.94 2.3127 2.7 (1,0,2)
47.84 1.9012 1.2 (2,2,0)
49.90 1.8277 1.7 (2,-1,0)
49.90 1.8277 1.7 (2,0,-1)
49.90 1.8277 1.7 (1,0,-2)
53.28 1.7194 12.2 (3,1,1)
53.28 1.7194 6.1 (1,1,3)
56.52 1.6283 3.6 (3,2,2)
56.52 1.6283 1.8 (2,2,3)
58.52 1.5772 1.3 (3,1,0)
61.33 1.5116 7.1 (3,0,0)
61.33 1.5116 5.5 (2,-1,2)
61.33 1.5116 2.7 (2,2,-1)
Get direct link

Energy Properties

Formation Energy/atom
-0.09490
eV/atom
Energy/atom
-7.78804
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.7880
eV/atom
Volume/atom
7.42
ų
c/a Ratio
1.0000

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
223.146
GPa
GVRH
155.259
GPa
Young's Modulus E
378.089
GPa
Poisson Ratio ν
0.218
Pugh Ratio K/G
1.437
Vickers Hardness Est.
22.031
GPa
Ductility
Ductile
Anisotropy
0.576
Lame λ
119.640
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.867
Element Family
N/A
Solute Fraction
0.133
Interstitial Fraction
1.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.700
Family
Binary Alloy
Matrix Element
B · 0.867

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5760
Homogeneous Poisson ν
0.2180
Debye Temperature
1,342.4
K
Sound Velocity
8,797.4
m/s
Homogeneity
0.2180

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-576
Reference Citation

The crystal structure and related material properties of B13C2 were obtained from the Materials Project database (MP-ID: mp-576, 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_B13C2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18364104
_cell_length_b   5.18364066
_cell_length_c   5.18363916
_cell_angle_alpha   66.03012781
_cell_angle_beta   66.03012268
_cell_angle_gamma   66.03013530
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B13C2
_chemical_formula_sum   'B13 C2'
_cell_volume   111.33818748
_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
  B  B0  1  0.50000000  0.50000000  0.50000000  1.0
  B  B1  1  0.80339287  0.31858970  0.80339287  1.0
  B  B2  1  0.80339287  0.80339287  0.31858970  1.0
  B  B3  1  0.31858970  0.80339287  0.80339287  1.0
  B  B4  1  0.68141030  0.19660713  0.19660713  1.0
  B  B5  1  0.19660713  0.68141030  0.19660713  1.0
  B  B6  1  0.19660713  0.19660713  0.68141030  1.0
  B  B7  1  0.00787236  0.32392314  0.00787236  1.0
  B  B8  1  0.00787236  0.00787236  0.32392314  1.0
  B  B9  1  0.32392314  0.00787236  0.00787236  1.0
  B  B10  1  0.67607686  0.99212764  0.99212764  1.0
  B  B11  1  0.99212764  0.67607686  0.99212764  1.0
  B  B12  1  0.99212764  0.99212764  0.67607686  1.0
  C  C13  1  0.61881155  0.61881155  0.61881155  1.0
  C  C14  1  0.38118845  0.38118845  0.38118845  1.0
Get direct link