LaMg6BO8

High-Entropy Materials HEA

MP-ID: mp-1030985 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

LaMg6BO8

MP-ID

mp-1030985

Elements

Sites

Density

3.8175

g/cm³

Volume

184.23

Å³

Cell a

9.1158

Cell b

4.4956

Cell c

4.4956

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
9.70	9.1158	84.5	(1,0,0)
19.48	4.5579	18.0	(2,0,0)
19.75	4.4956	29.8	(0,1,0)
22.05	4.0319	82.8	(1,1,0)
27.87	3.2007	25.7	(2,1,0)
28.07	3.1789	12.6	(0,1,1)
29.39	3.0386	23.3	(3,0,0)
29.77	3.0016	52.0	(1,1,1)
34.40	2.6074	42.2	(2,1,1)
35.66	2.5175	26.6	(3,1,0)
39.54	2.2790	45.5	(4,0,0)
40.12	2.2478	100.0	(0,2,0)
41.09	2.1965	6.7	(3,1,1)
41.37	2.1824	11.7	(1,2,0)
44.58	2.0327	6.9	(4,1,0)
44.97	2.0160	8.0	(2,2,0)
45.10	2.0105	6.8	(0,2,1)
46.24	1.9633	24.2	(1,2,1)
49.19	1.8522	8.8	(4,1,1)
49.56	1.8395	10.3	(2,2,1)
50.51	1.8071	20.4	(3,2,0)
54.30	1.6895	7.1	(5,1,0)
54.75	1.6767	15.7	(3,2,1)
57.60	1.6003	53.2	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.41265

eV/atom

Energy/atom

-6.22402

eV/atom

Energy above Hull

0.6501

eV/atom

Uncorrected Energy

-5.8805

eV/atom

Volume/atom

11.51

Å³

c/a Ratio

0.4932

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.063

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

1.1508

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.831%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0488

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.560

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgrdh aaacgrfc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1030985

Reference Citation

The crystal structure and related material properties of LaMg6BO8 were obtained from the Materials Project database (MP-ID: mp-1030985, 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_LaMg6BO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11580039
_cell_length_b   4.49557768
_cell_length_c   4.49557768
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg6BO8
_chemical_formula_sum   'La1 Mg6 B1 O8'
_cell_volume   184.23231930
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.28005242  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.71994758  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.28005242  0.50000000  0.00000000  1.0
  Mg  Mg6  1  0.71994758  0.50000000  -0.00000000  1.0
  B  B7  1  0.50000000  0.00000000  0.00000000  1.0
  O  O8  1  0.25821713  0.00000000  0.00000000  1.0
  O  O9  1  0.74178287  -0.00000000  -0.00000000  1.0
  O  O10  1  0.25269942  0.50000000  0.50000000  1.0
  O  O11  1  0.74730058  0.50000000  0.50000000  1.0
  O  O12  1  0.00000000  0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  0.00000000  0.50000000  1.0
  O  O14  1  0.00000000  0.50000000  0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  0.00000000  1.0

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