CoBi2O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1042672 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CoBi2O7

MP-ID

mp-1042672

Elements

Sites

Density

6.0915

g/cm³

Volume

1,284.26

Å³

Cell a

17.2188

Cell b

7.7814

Cell c

10.2959

α Angle

68.58

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/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
10.27	8.6094	45.7	(2,0,0)
10.56	8.3749	6.8	(1,0,1)
12.22	7.2441	26.5	(0,1,0)
13.26	6.6772	1.5	(1,1,0)
13.37	6.6233	1.3	(1,1,1)
13.83	6.4050	7.6	(2,0,1)
15.99	5.5430	12.3	(2,1,0)
16.08	5.5120	8.7	(2,1,1)
18.08	4.9053	100.0	(0,1,2)
18.51	4.7925	8.9	(0,0,2)
18.81	4.7176	1.9	(1,1,2)
19.22	4.6170	1.1	(1,0,2)
19.81	4.4821	2.5	(3,1,1)
20.63	4.3053	67.8	(2,1,-1)
20.84	4.2620	1.6	(2,1,2)
22.64	3.9269	1.5	(4,0,1)
23.44	3.7947	4.6	(1,2,1)
23.68	3.7579	2.6	(3,1,-1)
24.05	3.7006	34.2	(4,1,0)
24.11	3.6914	1.3	(4,1,1)
24.58	3.6221	4.2	(0,2,0)
24.82	3.5877	11.3	(0,2,2)
25.12	3.5452	71.2	(2,2,1)
25.36	3.5122	3.0	(1,2,2)

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Energy Properties

Formation Energy/atom

-0.98315

eV/atom

Energy/atom

-5.93807

eV/atom

Energy above Hull

0.2192

eV/atom

Uncorrected Energy

-5.2934

eV/atom

Volume/atom

16.05

Å³

c/a Ratio

0.5979

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9141

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.700

Element Family

Metalloid-Nonmetal

Solute Fraction

0.300

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8018

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6663

J/mol·K

Ω Parameter

1.1701

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.949%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6731

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.846

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7298

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.513

Family

O-rich Multi-Component

Matrix Element

O · 0.700

Related Tasks

Related computation task IDs (1)

aaaebhqi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042672

Reference Citation

The crystal structure and related material properties of CoBi2O7 were obtained from the Materials Project database (MP-ID: mp-1042672, 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…

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Raw CIF Data

# generated using pymatgen
data_CoBi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.21882400
_cell_length_b   7.78139800
_cell_length_c   10.29588780
_cell_angle_alpha   68.58357687
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoBi2O7
_chemical_formula_sum   'Co8 Bi16 O56'
_cell_volume   1284.25666588
_cell_formula_units_Z   8
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
  Co  Co0  1  0.68425100  0.36481000  0.07629300  1.0
  Co  Co1  1  0.18425100  0.63519000  0.42370700  1.0
  Co  Co2  1  0.31574900  0.63519000  0.92370700  1.0
  Co  Co3  1  0.81574900  0.36481000  0.57629300  1.0
  Co  Co4  1  0.75531900  0.02009700  0.24500400  1.0
  Co  Co5  1  0.25531900  0.97990300  0.25499600  1.0
  Co  Co6  1  0.24468100  0.97990300  0.75499600  1.0
  Co  Co7  1  0.74468100  0.02009700  0.74500400  1.0
  Bi  Bi8  1  0.84779800  0.20230200  0.91991600  1.0
  Bi  Bi9  1  0.00109100  0.49668100  0.73386700  1.0
  Bi  Bi10  1  0.49890900  0.49668100  0.23386700  1.0
  Bi  Bi11  1  0.99890900  0.50331900  0.26613300  1.0
  Bi  Bi12  1  0.70376300  0.54211900  0.74806800  1.0
  Bi  Bi13  1  0.20376300  0.45788100  0.75193200  1.0
  Bi  Bi14  1  0.29623700  0.45788100  0.25193200  1.0
  Bi  Bi15  1  0.79623700  0.54211900  0.24806800  1.0
  Bi  Bi16  1  0.50109100  0.50331900  0.76613300  1.0
  Bi  Bi17  1  0.14016900  0.15483600  0.42890600  1.0
  Bi  Bi18  1  0.64016900  0.84516400  0.07109400  1.0
  Bi  Bi19  1  0.85983100  0.84516400  0.57109400  1.0
  Bi  Bi20  1  0.34779800  0.79769800  0.58008400  1.0
  Bi  Bi21  1  0.65220200  0.20230200  0.41991600  1.0
  Bi  Bi22  1  0.15220200  0.79769800  0.08008400  1.0
  Bi  Bi23  1  0.35983100  0.15483600  0.92890600  1.0
  O  O24  1  0.95884300  0.29872000  0.93548000  1.0
  O  O25  1  0.45884300  0.70128000  0.56452000  1.0
  O  O26  1  0.04115700  0.70128000  0.06452000  1.0
  O  O27  1  0.54115700  0.29872000  0.43548000  1.0
  O  O28  1  0.81060800  0.95865100  0.88773000  1.0
  O  O29  1  0.31060800  0.04134900  0.61227000  1.0
  O  O30  1  0.18939200  0.04134900  0.11227000  1.0
  O  O31  1  0.68939200  0.95865100  0.38773000  1.0
  O  O32  1  0.84033000  0.03024500  0.13312000  1.0
  O  O33  1  0.34033000  0.96975500  0.36688000  1.0
  O  O34  1  0.15967000  0.96975500  0.86688000  1.0
  O  O35  1  0.65967000  0.03024500  0.63312000  1.0
  O  O36  1  0.29184000  0.40372900  0.91914800  1.0
  O  O37  1  0.79184000  0.59627100  0.58085200  1.0
  O  O38  1  0.70816000  0.59627100  0.08085200  1.0
  O  O39  1  0.20816000  0.40372900  0.41914800  1.0
  O  O40  1  0.34762000  0.03607200  0.14823800  1.0
  O  O41  1  0.84762000  0.96392800  0.35176200  1.0
  O  O42  1  0.65238000  0.96392800  0.85176200  1.0
  O  O43  1  0.15238000  0.03607200  0.64823800  1.0
  O  O44  1  0.31478800  0.88689000  0.90285700  1.0
  O  O45  1  0.39481500  0.66654200  0.80254800  1.0
  O  O46  1  0.81478800  0.11311000  0.59714300  1.0
  O  O47  1  0.18521200  0.88689000  0.40285700  1.0
  O  O48  1  0.43538000  0.27146700  0.74622200  1.0
  O  O49  1  0.93538000  0.72853300  0.75377800  1.0
  O  O50  1  0.56462000  0.72853300  0.25377800  1.0
  O  O51  1  0.06462000  0.27146700  0.24622200  1.0
  O  O52  1  0.47227800  0.26165600  0.96457500  1.0
  O  O53  1  0.97227800  0.73834400  0.53542500  1.0
  O  O54  1  0.52772200  0.73834400  0.03542500  1.0
  O  O55  1  0.02772200  0.26165600  0.46457500  1.0
  O  O56  1  0.89564900  0.55736400  0.12998500  1.0
  O  O57  1  0.39564900  0.44263600  0.37001500  1.0
  O  O58  1  0.10435100  0.44263600  0.87001500  1.0
  O  O59  1  0.60435100  0.55736400  0.62998500  1.0
  O  O60  1  0.75035000  0.27069200  0.23563100  1.0
  O  O61  1  0.25035000  0.72930800  0.26436900  1.0
  O  O62  1  0.24965000  0.72930800  0.76436900  1.0
  O  O63  1  0.74965000  0.27069200  0.73563100  1.0
  O  O64  1  0.72907800  0.41103500  0.44367300  1.0
  O  O65  1  0.22907800  0.58896500  0.05632700  1.0
  O  O66  1  0.27092200  0.58896500  0.55632700  1.0
  O  O67  1  0.77092200  0.41103500  0.94367300  1.0
  O  O68  1  0.73261700  0.78604200  0.23951500  1.0
  O  O69  1  0.23261700  0.21395800  0.26048500  1.0
  O  O70  1  0.26738300  0.21395800  0.76048500  1.0
  O  O71  1  0.76738300  0.78604200  0.73951500  1.0
  O  O72  1  0.87838700  0.46715800  0.41447500  1.0
  O  O73  1  0.37838700  0.53284200  0.08552500  1.0
  O  O74  1  0.12161300  0.53284200  0.58552500  1.0
  O  O75  1  0.62161300  0.46715800  0.91447500  1.0
  O  O76  1  0.10518500  0.66654200  0.30254800  1.0
  O  O77  1  0.60518500  0.33345800  0.19745200  1.0
  O  O78  1  0.89481500  0.33345800  0.69745200  1.0
  O  O79  1  0.68521200  0.11311000  0.09714300  1.0

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