Sr2BC11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201906 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Sr2BC11

MP-ID

mp-3201906

Elements

Sites

Density

3.2713

g/cm³

Volume

161.50

Å³

Cell a

4.3797

Cell b

4.3817

Cell c

9.7197

α Angle

91.27

β Angle

90.00

γ Angle

119.98

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.10	9.7165	1.0	(0,0,0,1)
18.26	4.8582	2.1	(0,0,0,2)
23.45	3.7940	27.6	(0,1,-1,0)
23.45	3.7932	26.8	(1,0,-1,0)
24.98	3.5652	39.3	(0,1,-1,-1)
25.09	3.5489	100.0	(1,0,-1,-1)
25.32	3.5182	88.3	(1,0,-1,1)
25.42	3.5038	36.4	(0,1,-1,1)
29.50	3.0281	15.1	(0,1,-1,-2)
29.69	3.0086	6.4	(1,-1,0,2)
29.69	3.0086	6.3	(1,0,-1,-2)
30.07	2.9714	19.3	(1,0,-1,2)
30.26	2.9537	10.6	(0,1,-1,2)
35.99	2.4951	12.0	(0,1,-1,-3)
36.24	2.4788	38.8	(1,0,-1,-3)
36.72	2.4477	33.0	(1,0,-1,3)
36.95	2.4327	15.9	(0,1,-1,3)
37.01	2.4291	60.7	(0,0,0,4)
41.22	2.1903	13.6	(1,1,-2,0)
41.23	2.1898	7.3	(2,-1,-1,0)
42.09	2.1469	1.2	(1,1,-2,-1)
43.73	2.0700	6.7	(0,1,-1,-4)
44.01	2.0576	3.0	(1,0,-1,-4)
44.55	2.0338	3.6	(1,-1,0,-4)

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Energy Properties

Formation Energy/atom

-0.14077

eV/atom

Energy/atom

-10.64486

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.6449

eV/atom

Volume/atom

11.54

Å³

c/a Ratio

2.2193

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.786

Element Family

Metalloid-Nonmetal

Solute Fraction

0.214

Interstitial Fraction

0.857

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6560

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.4538

J/mol·K

Ω Parameter

2.2585

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.808%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5604

smaller = more stable mixing

VEC

3.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.021

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5971

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Interstitial Alloy

Matrix Element

C · 0.786

Related Tasks

Related computation task IDs (1)

aaahaeog

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201906

Reference Citation

The crystal structure and related material properties of Sr2BC11 were obtained from the Materials Project database (MP-ID: mp-3201906, 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_Sr2BC11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37965651
_cell_length_b   4.38166024
_cell_length_c   9.71964742
_cell_angle_alpha   91.27237561
_cell_angle_beta   90.00000003
_cell_angle_gamma   119.98488131
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2BC11
_chemical_formula_sum   'Sr2 B1 C11'
_cell_volume   161.50399562
_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
  Sr  Sr0  1  0.33417474  0.64720219  0.25440579  1.0
  Sr  Sr1  1  0.68697455  0.35279781  0.74559421  1.0
  B  B2  1  0.32803587  0.00000000  1.00000000  1.0
  C  C3  1  0.67373309  0.00000000  1.00000000  1.0
  C  C4  1  0.99518043  0.33293754  0.99997644  1.0
  C  C5  1  0.66763084  0.00000000  0.50000000  1.0
  C  C6  1  0.98407781  0.65495477  0.00254340  1.0
  C  C7  1  0.33461980  1.00000000  0.50000000  1.0
  C  C8  1  0.66224289  0.66706246  0.00002356  1.0
  C  C9  1  0.00088189  0.66622064  0.49875005  1.0
  C  C10  1  0.32912304  0.34504523  0.99745660  1.0
  C  C11  1  0.00110396  0.33354113  0.49936304  1.0
  C  C12  1  0.33466025  0.33377936  0.50124995  1.0
  C  C13  1  0.66756183  0.66645887  0.50063696  1.0

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