Ge2BiO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1042896 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ge2BiO6

MP-ID

mp-1042896

Elements

Sites

Density

5.3663

g/cm³

Volume

278.65

Å³

Cell a

7.1643

Cell b

7.1643

Cell c

5.7434

α Angle

76.53

β Angle

76.53

γ Angle

85.13

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
12.71	6.9636	68.7	(1,0,0)
17.72	5.0058	5.0	(1,1,0)
18.31	4.8461	16.9	(1,-1,0)
18.34	4.8387	79.5	(1,0,1)
22.83	3.8954	49.6	(1,0,-1)
24.58	3.6211	4.5	(1,-1,1)
25.58	3.4818	3.7	(2,0,0)
27.19	3.2794	100.0	(2,0,1)
28.13	3.1728	4.5	(2,1,1)
28.28	3.1554	63.5	(2,1,0)
29.04	3.0746	20.7	(2,-1,0)
32.00	2.7965	26.3	(2,-1,1)
32.55	2.7507	7.8	(1,0,2)
32.88	2.7243	39.2	(0,0,2)
33.45	2.6787	56.3	(2,0,-1)
34.87	2.5729	8.2	(2,-1,-1)
35.88	2.5029	7.8	(2,2,0)
36.57	2.4573	17.6	(2,1,2)
36.94	2.4332	1.6	(2,1,-1)
37.10	2.4231	9.8	(2,-2,0)
37.16	2.4193	1.0	(2,0,2)
38.02	2.3666	10.4	(1,0,-2)
38.68	2.3281	4.2	(3,0,1)
38.80	2.3212	5.3	(3,0,0)

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Energy Properties

Formation Energy/atom

-1.82543

eV/atom

Energy/atom

-6.58364

eV/atom

Energy above Hull

0.0989

eV/atom

Uncorrected Energy

-6.1256

eV/atom

Volume/atom

15.48

Å³

c/a Ratio

0.8017

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

2.9556

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.685%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6725

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.874

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.566

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (3)

aaachits aaadrpgo aaaecdih

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042896

Reference Citation

The crystal structure and related material properties of Ge2BiO6 were obtained from the Materials Project database (MP-ID: mp-1042896, 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_Ge2BiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16426006
_cell_length_b   7.16426006
_cell_length_c   5.74338245
_cell_angle_alpha   76.53192819
_cell_angle_beta   76.53192819
_cell_angle_gamma   85.13043174
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2BiO6
_chemical_formula_sum   'Ge4 Bi2 O12'
_cell_volume   278.65152472
_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
  Ge  Ge0  1  0.21867700  0.37575100  0.74965100  1.0
  Ge  Ge1  1  0.62424900  0.78132300  0.75034900  1.0
  Ge  Ge2  1  0.78132300  0.62424900  0.25034900  1.0
  Ge  Ge3  1  0.37575100  0.21867700  0.24965100  1.0
  Bi  Bi4  1  0.12350400  0.87649600  0.75000000  1.0
  Bi  Bi5  1  0.87649600  0.12350400  0.25000000  1.0
  O  O6  1  0.38854600  0.33269000  0.48882500  1.0
  O  O7  1  0.66731000  0.61145400  0.01117500  1.0
  O  O8  1  0.61145400  0.66731000  0.51117500  1.0
  O  O9  1  0.33269000  0.38854600  0.98882500  1.0
  O  O10  1  0.59528800  0.09295700  0.18361300  1.0
  O  O11  1  0.90704300  0.40471200  0.31638700  1.0
  O  O12  1  0.40471200  0.90704300  0.81638700  1.0
  O  O13  1  0.09295700  0.59528800  0.68361300  1.0
  O  O14  1  0.05590800  0.17754800  0.86078800  1.0
  O  O15  1  0.82245200  0.94409200  0.63921200  1.0
  O  O16  1  0.94409200  0.82245200  0.13921200  1.0
  O  O17  1  0.17754800  0.05590800  0.36078800  1.0

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