BC

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-984728 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

MP-ID

mp-984728

Elements

Sites

Density

2.7976

g/cm³

Volume

27.09

Å³

Cell a

2.5917

Cell b

2.5917

Cell c

4.6575

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 17)

2θ	d (Å)	I	hkl
38.66	2.3287	64.0	(0,0,0,2)
40.18	2.2445	49.6	(1,-1,0,0)
40.18	2.2445	99.2	(1,0,-1,0)
44.83	2.0219	50.0	(1,-1,0,1)
44.83	2.0219	100.0	(1,0,-1,1)
56.98	1.6160	7.0	(1,-1,0,2)
56.98	1.6160	14.1	(1,0,-1,2)
73.01	1.2958	44.0	(2,-1,-1,0)
73.01	1.2958	22.0	(1,1,-2,0)
74.28	1.2768	94.1	(1,0,-1,3)
82.92	1.1644	3.6	(0,0,0,4)
85.82	1.1323	15.8	(2,-1,-1,2)
85.82	1.1323	7.9	(1,1,-2,2)
86.78	1.1222	3.6	(2,-2,0,0)
86.78	1.1222	7.2	(2,0,-2,0)
89.92	1.0910	5.0	(2,-2,0,1)
89.92	1.0910	10.0	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

0.48103

eV/atom

Energy/atom

-8.16577

eV/atom

Energy above Hull

0.5626

eV/atom

Uncorrected Energy

-7.4541

eV/atom

Volume/atom

6.77

Å³

c/a Ratio

1.7971

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

K_VRH

274.047

GPa

G_VRH

92.848

GPa

Young's Modulus E

250.279

GPa

Poisson Ratio ν

0.348

Pugh Ratio K/G

2.952

Vickers Hardness Est.

4.984

GPa

Ductility

Brittle

Anisotropy

19.648

Lame λ

212.148

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

1.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.424

Family

Binary Alloy

Matrix Element

B · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

19.6480

Homogeneous Poisson ν

0.3480

Debye Temperature

1,018.7

Sound Velocity

6,475.2

m/s

Homogeneity

0.3480

Related Tasks

Related computation task IDs (5)

aaadnpvn aaadusmi aaadyeen aaaetuly aaafxbqb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984728

Reference Citation

The crystal structure and related material properties of BC were obtained from the Materials Project database (MP-ID: mp-984728, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_BC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.59166858
_cell_length_b   2.59166858
_cell_length_c   4.65746400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001490
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BC
_chemical_formula_sum   'B2 C2'
_cell_volume   27.09187116
_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
  B  B0  1  0.66666700  0.33333300  0.51948300  1.0
  B  B1  1  0.33333300  0.66666700  0.01948300  1.0
  C  C2  1  0.66666700  0.33333300  0.85551800  1.0
  C  C3  1  0.33333300  0.66666700  0.35551800  1.0

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