MgCuBi2O7

High-Entropy Materials HEA

MP-ID: mp-1047773 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

MgCuBi2O7

MP-ID

mp-1047773

Elements

Sites

Density

6.2350

g/cm³

Volume

987.22

Å³

Cell a

8.4476

Cell b

10.1450

Cell c

11.6188

α Angle

82.50

β Angle

90.00

γ Angle

90.00

Space Group

P2/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
8.79	10.0582	3.8	(0,1,0)
10.47	8.4476	1.3	(1,0,0)
13.69	6.4688	7.3	(1,1,0)
16.71	5.3059	69.1	(0,1,2)
17.64	5.0291	1.6	(0,2,0)
18.65	4.7588	2.6	(1,0,2)
20.55	4.3213	12.2	(1,2,0)
21.03	4.2238	59.1	(2,0,0)
21.13	4.2041	13.8	(1,2,1)
22.42	3.9656	1.5	(2,0,1)
23.75	3.7471	5.2	(2,1,1)
24.98	3.5647	36.6	(0,2,-2)
25.48	3.4956	61.8	(1,0,3)
26.59	3.3527	80.2	(0,3,0)
26.98	3.3046	100.0	(2,1,2)
29.30	3.0481	2.1	(2,2,-1)
30.62	2.9201	1.1	(1,3,-1)
31.89	2.8061	3.8	(2,1,3)
32.86	2.7258	1.0	(1,0,4)
32.88	2.7242	52.8	(2,2,-2)
32.97	2.7170	2.3	(1,1,4)
33.03	2.7116	6.6	(3,1,0)
33.47	2.6776	20.3	(0,1,-4)
33.69	2.6604	1.1	(3,1,1)

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Energy Properties

Formation Energy/atom

-1.37825

eV/atom

Energy/atom

-5.75511

eV/atom

Energy above Hull

0.1931

eV/atom

Uncorrected Energy

-5.3179

eV/atom

Volume/atom

14.96

Å³

c/a Ratio

1.3754

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3527

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000360

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0336

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5930

J/mol·K

Ω Parameter

2.3128

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.193%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8028

smaller = more stable mixing

VEC

4.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.268

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7456

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachgtx aaaebdgb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047773

Reference Citation

The crystal structure and related material properties of MgCuBi2O7 were obtained from the Materials Project database (MP-ID: mp-1047773, 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_MgCuBi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44757500
_cell_length_b   10.14502000
_cell_length_c   11.61884179
_cell_angle_alpha   82.49784721
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuBi2O7
_chemical_formula_sum   'Mg6 Cu6 Bi12 O42'
_cell_volume   987.22062390
_cell_formula_units_Z   6
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
  Mg  Mg0  1  0.45985000  0.84892100  0.58157100  1.0
  Mg  Mg1  1  0.95628400  0.50000000  0.75000000  1.0
  Mg  Mg2  1  0.45985000  0.15107900  0.91842900  1.0
  Mg  Mg3  1  0.04371600  0.50000000  0.25000000  1.0
  Mg  Mg4  1  0.54015000  0.15107900  0.41842900  1.0
  Mg  Mg5  1  0.54015000  0.84892100  0.08157100  1.0
  Cu  Cu6  1  0.90588700  0.21295000  0.41828200  1.0
  Cu  Cu7  1  0.09411300  0.78705000  0.58171800  1.0
  Cu  Cu8  1  0.40933300  0.50000000  0.25000000  1.0
  Cu  Cu9  1  0.90588700  0.78705000  0.08171800  1.0
  Cu  Cu10  1  0.59066700  0.50000000  0.75000000  1.0
  Cu  Cu11  1  0.09411300  0.21295000  0.91828200  1.0
  Bi  Bi12  1  0.20755100  0.80583000  0.30262400  1.0
  Bi  Bi13  1  0.75575200  0.84407000  0.36886900  1.0
  Bi  Bi14  1  0.24424800  0.84407000  0.86886900  1.0
  Bi  Bi15  1  0.79244900  0.80583000  0.80262400  1.0
  Bi  Bi16  1  0.28074400  0.48878600  0.97349300  1.0
  Bi  Bi17  1  0.75575200  0.15593000  0.13113100  1.0
  Bi  Bi18  1  0.71925600  0.48878600  0.47349300  1.0
  Bi  Bi19  1  0.24424800  0.15593000  0.63113100  1.0
  Bi  Bi20  1  0.28074400  0.51121400  0.52650700  1.0
  Bi  Bi21  1  0.71925600  0.51121400  0.02650700  1.0
  Bi  Bi22  1  0.79244900  0.19417000  0.69737600  1.0
  Bi  Bi23  1  0.20755100  0.19417000  0.19737600  1.0
  O  O24  1  0.72599600  0.75833200  0.99076800  1.0
  O  O25  1  0.76387300  0.14900000  0.31473600  1.0
  O  O26  1  0.87808400  0.00000000  0.75000000  1.0
  O  O27  1  0.91887300  0.47073300  0.11442700  1.0
  O  O28  1  0.40433600  0.04893000  0.54943700  1.0
  O  O29  1  0.94123800  0.71517700  0.68977300  1.0
  O  O30  1  0.35894400  0.68628500  0.96506300  1.0
  O  O31  1  0.08112700  0.47073300  0.61442700  1.0
  O  O32  1  0.75377900  0.55832100  0.84335900  1.0
  O  O33  1  0.40433600  0.95107000  0.95056300  1.0
  O  O34  1  0.75377900  0.44167900  0.65664100  1.0
  O  O35  1  0.46444700  0.43231000  0.87195600  1.0
  O  O36  1  0.99104900  0.17018600  0.06291700  1.0
  O  O37  1  0.05876200  0.71517700  0.18977300  1.0
  O  O38  1  0.64105600  0.31371500  0.03493700  1.0
  O  O39  1  0.35894400  0.31371500  0.53493700  1.0
  O  O40  1  0.94123800  0.28482300  0.81022700  1.0
  O  O41  1  0.59566400  0.95107000  0.45056300  1.0
  O  O42  1  0.27400400  0.75833200  0.49076800  1.0
  O  O43  1  0.53555300  0.56769000  0.12804400  1.0
  O  O44  1  0.42784200  0.19440900  0.26714500  1.0
  O  O45  1  0.24622100  0.44167900  0.15664100  1.0
  O  O46  1  0.00895100  0.17018600  0.56291700  1.0
  O  O47  1  0.24622100  0.55832100  0.34335900  1.0
  O  O48  1  0.91887300  0.52926700  0.38557300  1.0
  O  O49  1  0.53555300  0.43231000  0.37195600  1.0
  O  O50  1  0.08112700  0.52926700  0.88557300  1.0
  O  O51  1  0.57215800  0.19440900  0.76714500  1.0
  O  O52  1  0.57215800  0.80559100  0.73285500  1.0
  O  O53  1  0.00895100  0.82981400  0.93708300  1.0
  O  O54  1  0.05876200  0.28482300  0.31022700  1.0
  O  O55  1  0.72599600  0.24166800  0.50923200  1.0
  O  O56  1  0.12191600  0.00000000  0.25000000  1.0
  O  O57  1  0.23612700  0.14900000  0.81473600  1.0
  O  O58  1  0.59566400  0.04893000  0.04943700  1.0
  O  O59  1  0.99104900  0.82981400  0.43708300  1.0
  O  O60  1  0.27400400  0.24166800  0.00923200  1.0
  O  O61  1  0.76387300  0.85100000  0.18526400  1.0
  O  O62  1  0.46444700  0.56769000  0.62804400  1.0
  O  O63  1  0.64105600  0.68628500  0.46506300  1.0
  O  O64  1  0.23612700  0.85100000  0.68526400  1.0
  O  O65  1  0.42784200  0.80559100  0.23285500  1.0

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