BC5

传统材料 TRA 弹性数据 ELA

MP-ID: mp-1018649 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

BC5

MP-ID

mp-1018649

Elements

Sites

Density

3.2612

g/cm³

Volume

36.08

Å³

Cell a

2.5516

Cell b

2.5516

Cell c

6.3997

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

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 12)

2θ	d (Å)	I	hkl
13.84	6.3997	13.5	(0,0,0,1)
27.88	3.1998	1.9	(0,0,0,2)
42.37	2.1332	44.3	(0,0,0,3)
43.32	2.0887	100.0	(1,0,-1,1)
43.32	2.0887	50.0	(1,-1,0,1)
73.01	1.2959	37.9	(1,0,-1,4)
74.35	1.2758	12.4	(1,1,-2,0)
74.35	1.2758	24.9	(2,-1,-1,0)
88.22	1.1076	9.8	(1,0,-1,5)
88.22	1.1076	4.9	(1,-1,0,5)
89.51	1.0949	6.8	(1,1,-2,3)
89.51	1.0949	13.5	(2,-1,-1,3)

Get direct link

Energy Properties

Formation Energy/atom

0.25238

eV/atom

Energy/atom

-9.26138

eV/atom

Energy above Hull

0.2796

eV/atom

Uncorrected Energy

-8.5451

eV/atom

Volume/atom

6.01

Å³

c/a Ratio

2.5082

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

K_VRH

376.878

GPa

G_VRH

331.922

GPa

Young's Modulus E

769.780

GPa

Poisson Ratio ν

0.160

Pugh Ratio K/G

1.135

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.532

Lame λ

155.597

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

1.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.526

Family

Binary Alloy

Matrix Element

C · 0.833

Related Tasks

Related computation task IDs (5)

aaadnozq aaadutrc aaadxycj aaaetqce aaafsjfr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018649

Reference Citation

The crystal structure and related material properties of BC5 were obtained from the Materials Project database (MP-ID: mp-1018649, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_BC5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.55155126
_cell_length_b   2.55155126
_cell_length_c   6.39965700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998089
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BC5
_chemical_formula_sum   'B1 C5'
_cell_volume   36.08244925
_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  0.33333300  0.66666700  0.00758600  1.0
  C  C1  1  0.33333300  0.66666700  0.25951100  1.0
  C  C2  1  0.66666700  0.33333300  0.33903300  1.0
  C  C3  1  0.00000000  0.00000000  0.66456300  1.0
  C  C4  1  0.66666700  0.33333300  0.58136400  1.0
  C  C5  1  0.00000000  0.00000000  0.89894200  1.0

Get direct link