Bi2B2O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-852825 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Bi2B2O7

MP-ID

mp-852825

Elements

Sites

Density

5.4380

g/cm³

Volume

336.86

Å³

Cell a

8.3381

Cell b

8.6007

Cell c

5.2315

α Angle

93.01

β Angle

94.65

γ Angle

115.17

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

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
11.42	7.7480	53.5	(0,1,0)
11.80	7.4970	21.8	(1,0,0)
12.39	7.1443	11.2	(1,-1,0)
17.08	5.1900	42.3	(0,0,1)
19.65	4.5181	60.4	(0,1,-1)
19.66	4.5160	12.3	(1,0,-1)
19.71	4.5034	100.0	(1,1,0)
20.78	4.2754	1.4	(1,-2,0)
21.36	4.1593	89.1	(1,-1,1)
21.42	4.1483	52.2	(2,-1,0)
21.92	4.0556	23.7	(1,0,1)
22.96	3.8740	34.8	(0,2,0)
23.74	3.7485	2.8	(2,0,0)
24.93	3.5721	2.9	(2,-2,0)
26.46	3.3686	1.4	(1,-2,1)
26.48	3.3659	71.3	(2,-1,-1)
27.37	3.2587	79.2	(0,2,-1)
27.57	3.2353	60.2	(1,-2,-1)
27.80	3.2090	29.8	(1,1,1)
30.08	2.9707	13.2	(2,-2,-1)
30.99	2.8861	43.0	(2,0,1)
31.39	2.8497	4.2	(1,-3,0)
32.52	2.7530	60.5	(2,-3,0)
33.01	2.7137	9.2	(1,2,-1)

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Energy Properties

Formation Energy/atom

0.66587

eV/atom

Energy/atom

-4.40455

eV/atom

Energy above Hull

2.7648

eV/atom

Uncorrected Energy

-4.1086

eV/atom

Volume/atom

15.31

Å³

c/a Ratio

0.6274

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8518

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.182

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9075

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5452

J/mol·K

Ω Parameter

3.2966

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.105%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6783

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.284

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8261

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.401

Family

Interstitial Alloy

Matrix Element

O · 0.636

Related Tasks

Related computation task IDs (2)

aaabwnoz aaabxcsi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-852825

Reference Citation

The crystal structure and related material properties of Bi2B2O7 were obtained from the Materials Project database (MP-ID: mp-852825, 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_Bi2B2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.33804900
_cell_length_b   8.60066041
_cell_length_c   5.23153183
_cell_angle_alpha   93.00715290
_cell_angle_beta   94.65333237
_cell_angle_gamma   115.16657812
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2B2O7
_chemical_formula_sum   'Bi4 B4 O14'
_cell_volume   336.85936990
_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
  Bi  Bi0  1  0.66892100  0.27769200  0.02414800  1.0
  Bi  Bi1  1  0.05190700  0.86390500  0.29571700  1.0
  Bi  Bi2  1  0.94809300  0.13609500  0.70428300  1.0
  Bi  Bi3  1  0.33107900  0.72230800  0.97585200  1.0
  B  B4  1  0.14792000  0.35815400  0.12075000  1.0
  B  B5  1  0.65440200  0.84744700  0.24733200  1.0
  B  B6  1  0.34559800  0.15255300  0.75266800  1.0
  B  B7  1  0.85208000  0.64184600  0.87925000  1.0
  O  O8  1  0.83284300  0.76061900  0.02564100  1.0
  O  O9  1  0.53825400  0.02939000  0.17836700  1.0
  O  O10  1  0.57997000  0.59476100  0.17686200  1.0
  O  O11  1  0.82395400  0.91525800  0.36437900  1.0
  O  O12  1  0.20831400  0.61746600  0.17086800  1.0
  O  O13  1  0.06871400  0.24447200  0.21519400  1.0
  O  O14  1  0.43987200  0.06789600  0.46974000  1.0
  O  O15  1  0.56012800  0.93210400  0.53026000  1.0
  O  O16  1  0.93128600  0.75552800  0.78480600  1.0
  O  O17  1  0.79168600  0.38253400  0.82913200  1.0
  O  O18  1  0.17604600  0.08474200  0.63562100  1.0
  O  O19  1  0.42003000  0.40523900  0.82313800  1.0
  O  O20  1  0.46174600  0.97061000  0.82163300  1.0
  O  O21  1  0.16715700  0.23938100  0.97435900  1.0

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