Cu3BiSe2IO8

High-Entropy Materials HEA

MP-ID: mp-669425 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Cu3BiSe2IO8

MP-ID

mp-669425

Elements

Sites

Density

5.7027

g/cm³

Volume

473.14

Å³

Cell a

6.4666

Cell b

7.4480

Cell c

9.8236

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

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
11.88	7.4480	18.3	(0,1,0)
14.93	5.9350	10.9	(0,1,1)
16.41	5.4014	20.9	(1,0,1)
18.06	4.9118	4.3	(0,0,2)
18.17	4.8830	9.6	(1,1,0)
23.89	3.7240	9.7	(0,2,0)
25.58	3.4822	10.3	(0,2,1)
25.73	3.4629	100.0	(1,1,2)
27.59	3.2333	33.7	(2,0,0)
27.64	3.2271	27.8	(1,2,0)
29.13	3.0659	16.4	(1,2,1)
29.81	2.9976	4.1	(0,1,3)
30.11	2.9675	61.3	(0,2,2)
30.13	2.9659	8.1	(2,1,0)
30.60	2.9213	17.6	(1,0,3)
32.93	2.7196	8.8	(1,1,3)
33.17	2.7007	43.9	(2,0,2)
35.35	2.5389	38.9	(2,1,2)
36.59	2.4559	18.6	(0,0,4)
36.81	2.4415	20.8	(2,2,0)
37.36	2.4070	4.3	(0,3,1)
37.98	2.3694	8.0	(2,2,1)
38.60	2.3324	6.3	(0,1,4)
38.86	2.3177	15.1	(1,3,0)

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Energy Properties

Formation Energy/atom

-1.12692

eV/atom

Energy/atom

-5.41273

eV/atom

Energy above Hull

0.0129

eV/atom

Uncorrected Energy

-5.0463

eV/atom

Volume/atom

15.77

Å³

c/a Ratio

1.5191

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2869

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6991

J/mol·K

Ω Parameter

21.5046

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.343%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6528

smaller = more stable mixing

VEC

5.533

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.213

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7996

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaadoggr aaadvvod aaadzhsc aaaepxcj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669425

Reference Citation

The crystal structure and related material properties of Cu3BiSe2IO8 were obtained from the Materials Project database (MP-ID: mp-669425, 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_Cu3BiSe2IO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46661500
_cell_length_b   7.44800900
_cell_length_c   9.82356800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3BiSe2IO8
_chemical_formula_sum   'Cu6 Bi2 Se4 I2 O16'
_cell_volume   473.13650102
_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
  Cu  Cu0  1  0.00000000  0.20477900  0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.79522100  0.50000000  1.0
  Cu  Cu2  1  0.25000000  0.00000000  0.25000000  1.0
  Cu  Cu3  1  0.75000000  0.00000000  0.75000000  1.0
  Cu  Cu4  1  0.75000000  0.00000000  0.25000000  1.0
  Cu  Cu5  1  0.25000000  0.00000000  0.75000000  1.0
  Bi  Bi6  1  0.00000000  0.75873500  0.00000000  1.0
  Bi  Bi7  1  0.50000000  0.24126500  0.50000000  1.0
  Se  Se8  1  0.50000000  0.61536600  0.19328000  1.0
  Se  Se9  1  0.00000000  0.38463400  0.30672000  1.0
  Se  Se10  1  0.50000000  0.61536600  0.80672000  1.0
  Se  Se11  1  0.00000000  0.38463400  0.69328000  1.0
  I  I12  1  0.00000000  0.82917200  0.50000000  1.0
  I  I13  1  0.50000000  0.17082800  0.00000000  1.0
  O  O14  1  0.78942200  0.24091800  0.66488700  1.0
  O  O15  1  0.71057800  0.75908200  0.16488700  1.0
  O  O16  1  0.00000000  0.00818700  0.13573000  1.0
  O  O17  1  0.50000000  0.99181300  0.63573000  1.0
  O  O18  1  0.50000000  0.59307300  0.63266900  1.0
  O  O19  1  0.28942200  0.75908200  0.83511300  1.0
  O  O20  1  0.21057800  0.24091800  0.66488700  1.0
  O  O21  1  0.00000000  0.40692700  0.13266900  1.0
  O  O22  1  0.28942200  0.75908200  0.16488700  1.0
  O  O23  1  0.21057800  0.24091800  0.33511300  1.0
  O  O24  1  0.50000000  0.59307300  0.36733100  1.0
  O  O25  1  0.50000000  0.99181300  0.36427000  1.0
  O  O26  1  0.71057800  0.75908200  0.83511300  1.0
  O  O27  1  0.00000000  0.00818700  0.86427000  1.0
  O  O28  1  0.78942200  0.24091800  0.33511300  1.0
  O  O29  1  0.00000000  0.40692700  0.86733100  1.0

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