LaMg14B

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026743 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LaMg14B

MP-ID

mp-1026743

Elements

Sites

Density

2.2131

g/cm³

Volume

367.65

Å³

Cell a

6.4376

Cell b

6.4376

Cell c

10.2438

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
8.63	10.2438	30.5	(0,0,0,1)
15.90	5.5751	20.3	(1,0,-1,0)
17.31	5.1219	5.6	(0,0,0,2)
18.12	4.8969	45.5	(1,0,-1,1)
23.59	3.7718	13.4	(1,0,-1,2)
26.10	3.4146	6.6	(0,0,0,3)
27.71	3.2188	5.0	(2,-1,-1,0)
29.08	3.0708	6.3	(2,-1,-1,1)
29.08	3.0708	12.5	(1,1,-2,1)
30.70	2.9119	18.7	(1,0,-1,3)
32.11	2.7876	26.8	(2,0,-2,0)
32.86	2.7253	6.1	(2,-1,-1,2)
33.31	2.6897	12.8	(2,0,-2,1)
35.04	2.5610	23.6	(0,0,0,4)
36.71	2.4484	100.0	(2,0,-2,2)
38.43	2.3422	4.7	(2,-1,-1,3)
38.69	2.3272	4.1	(1,0,-1,4)
41.83	2.1594	3.1	(2,0,-2,3)
41.83	2.1594	1.6	(0,2,-2,3)
42.92	2.1072	2.4	(3,-1,-2,0)
43.86	2.0640	7.0	(3,-1,-2,1)
43.86	2.0640	3.5	(1,2,-3,1)
45.25	2.0040	2.8	(2,-1,-1,4)
46.61	1.9487	1.9	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

0.22980

eV/atom

Energy/atom

-1.92282

eV/atom

Energy above Hull

0.2945

eV/atom

Uncorrected Energy

-1.9228

eV/atom

Volume/atom

22.98

Å³

c/a Ratio

1.5913

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.063

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.3913

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.320%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1871

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.133

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.666

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026743

Reference Citation

The crystal structure and related material properties of LaMg14B were obtained from the Materials Project database (MP-ID: mp-1026743, 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_LaMg14B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43757061
_cell_length_b   6.43757008
_cell_length_c   10.24383402
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000278
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg14B
_chemical_formula_sum   'La1 Mg14 B1'
_cell_volume   367.65216509
_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  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg1  1  0.18158938  0.84079419  0.12500000  1.0
  Mg  Mg2  1  0.15865153  0.82932527  0.62500000  1.0
  Mg  Mg3  1  0.65920581  0.31841062  0.12500000  1.0
  Mg  Mg4  1  0.67067473  0.34134847  0.62500000  1.0
  Mg  Mg5  1  0.65920581  0.84079419  0.12500000  1.0
  Mg  Mg6  1  0.67067473  0.82932527  0.62500000  1.0
  Mg  Mg7  1  0.32898615  0.17101385  0.39473872  1.0
  Mg  Mg8  1  0.32898615  0.17101385  0.85526128  1.0
  Mg  Mg9  1  0.32898615  0.65797331  0.39473872  1.0
  Mg  Mg10  1  0.32898615  0.65797331  0.85526128  1.0
  Mg  Mg11  1  0.84202669  0.17101385  0.39473872  1.0
  Mg  Mg12  1  0.84202669  0.17101385  0.85526128  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36434088  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88565912  1.0
  B  B15  1  0.16666700  0.33333300  0.62500000  1.0

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