LaMgCrBiO6

High-Entropy Materials HEA

MP-ID: mp-1049203 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

LaMgCrBiO6

MP-ID

mp-1049203

Elements

Sites

Density

6.6430

g/cm³

Volume

260.06

Å³

Cell a

5.7603

Cell b

5.5588

Cell c

9.7663

α Angle

56.26

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
15.38	5.7603	1.1	(1,0,0)
18.89	4.6985	66.3	(1,0,1)
19.20	4.6227	27.2	(0,1,0)
19.50	4.5517	37.1	(0,1,2)
21.89	4.0608	9.0	(0,0,2)
22.23	3.9997	22.3	(1,1,1)
24.69	3.6053	3.6	(1,1,0)
24.93	3.5713	3.5	(1,1,2)
26.86	3.3190	2.0	(1,0,2)
31.05	2.8802	43.1	(2,0,0)
31.20	2.8668	100.0	(1,1,-1)
31.58	2.8327	97.3	(1,1,3)
32.21	2.7790	42.2	(0,2,2)
33.00	2.7145	2.2	(2,0,1)
35.09	2.5572	5.1	(2,1,1)
35.88	2.5030	1.5	(1,2,2)
36.68	2.4501	16.2	(1,0,3)
36.68	2.4499	4.5	(0,1,-2)
36.77	2.4445	17.4	(2,1,0)
36.93	2.4339	10.9	(2,1,2)
37.18	2.4181	13.5	(0,1,4)
37.44	2.4021	25.8	(1,2,1)
37.77	2.3820	8.5	(1,2,3)
38.31	2.3493	2.8	(2,0,2)

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Energy Properties

Formation Energy/atom

-2.49240

eV/atom

Energy/atom

-7.47214

eV/atom

Energy above Hull

0.1724

eV/atom

Uncorrected Energy

-6.8600

eV/atom

Volume/atom

13.00

Å³

c/a Ratio

1.6954

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0127

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2275

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2057

J/mol·K

Ω Parameter

3.0768

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.429%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9651

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.715

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7627

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachscw aaadrntl aaaegioj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1049203

Reference Citation

The crystal structure and related material properties of LaMgCrBiO6 were obtained from the Materials Project database (MP-ID: mp-1049203, 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_LaMgCrBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76034100
_cell_length_b   5.55880900
_cell_length_c   9.76632203
_cell_angle_alpha   56.26289565
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgCrBiO6
_chemical_formula_sum   'La2 Mg2 Cr2 Bi2 O12'
_cell_volume   260.05946485
_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
  La  La0  1  0.30628800  0.76509300  0.24761500  1.0
  La  La1  1  0.69371200  0.76509300  0.74761500  1.0
  Mg  Mg2  1  0.79971800  0.23026400  0.25064200  1.0
  Mg  Mg3  1  0.20028200  0.23026400  0.75064200  1.0
  Cr  Cr4  1  0.24420000  0.00077600  0.49954900  1.0
  Cr  Cr5  1  0.75580000  0.00077600  0.99954900  1.0
  Bi  Bi6  1  0.24525700  0.50007600  0.99812300  1.0
  Bi  Bi7  1  0.75474300  0.50007600  0.49812300  1.0
  O  O8  1  0.83363600  0.34478100  0.76572000  1.0
  O  O9  1  0.03129700  0.11226300  0.07384300  1.0
  O  O10  1  0.05568300  0.78675500  0.43064300  1.0
  O  O11  1  0.58318600  0.22736300  0.07379000  1.0
  O  O12  1  0.55431500  0.91651800  0.42983000  1.0
  O  O13  1  0.29622800  0.61611000  0.73024500  1.0
  O  O14  1  0.16636400  0.34478100  0.26572000  1.0
  O  O15  1  0.96870300  0.11226300  0.57384300  1.0
  O  O16  1  0.94431700  0.78675500  0.93064300  1.0
  O  O17  1  0.41681400  0.22736300  0.57379000  1.0
  O  O18  1  0.44568500  0.91651800  0.92983000  1.0
  O  O19  1  0.70377200  0.61611000  0.23024500  1.0

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