LaMg14Zr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027935 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LaMg14Zr

MP-ID

mp-1027935

Elements

Sites

Density

2.4479

g/cm³

Volume

386.94

Å³

Cell a

6.6161

Cell b

6.6161

Cell c

10.2072

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
8.66	10.2072	3.1	(0,0,0,1)
15.46	5.7297	68.6	(1,0,-1,0)
17.38	5.1036	18.2	(0,0,0,2)
17.75	4.9964	5.3	(1,0,-1,1)
23.34	3.8110	37.0	(1,0,-1,2)
23.34	3.8110	18.5	(0,1,-1,2)
26.95	3.3081	19.0	(2,-1,-1,0)
28.36	3.1469	2.2	(2,-1,-1,1)
30.56	2.9255	2.0	(1,0,-1,3)
31.22	2.8649	30.4	(2,0,-2,0)
31.22	2.8649	15.2	(0,2,-2,0)
32.25	2.7759	23.7	(2,-1,-1,2)
32.46	2.7583	1.6	(2,0,-2,1)
35.17	2.5518	34.2	(0,0,0,4)
35.95	2.4982	100.0	(2,0,-2,2)
35.95	2.4982	50.0	(0,2,-2,2)
38.62	2.3311	14.1	(1,0,-1,4)
41.71	2.1656	12.3	(3,-1,-2,0)
44.86	2.0205	3.2	(2,-1,-1,4)
44.86	2.0205	6.4	(1,1,-2,4)
45.50	1.9936	17.4	(3,-1,-2,2)
47.61	1.9099	2.6	(3,0,-3,0)
47.61	1.9099	1.3	(0,3,-3,0)
47.73	1.9055	27.2	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

0.07845

eV/atom

Energy/atom

-2.19094

eV/atom

Energy above Hull

0.1059

eV/atom

Uncorrected Energy

-2.1909

eV/atom

Volume/atom

24.18

Å³

c/a Ratio

1.5428

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0125

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

0.000

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

0.8073

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.224%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0514

smaller = more stable mixing

VEC

2.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.845

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.792

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmpz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027935

Reference Citation

The crystal structure and related material properties of LaMg14Zr were obtained from the Materials Project database (MP-ID: mp-1027935, 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_LaMg14Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61611677
_cell_length_b   6.61611619
_cell_length_c   10.20717218
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000285
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg14Zr
_chemical_formula_sum   'La1 Mg14 Zr1'
_cell_volume   386.93885759
_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  0.62500000  1.0
  Mg  Mg1  1  0.16895414  0.83447657  0.12500000  1.0
  Mg  Mg2  1  0.17368369  0.83684135  0.62500000  1.0
  Mg  Mg3  1  0.66552343  0.33104586  0.12500000  1.0
  Mg  Mg4  1  0.66315865  0.32631631  0.62500000  1.0
  Mg  Mg5  1  0.66552343  0.83447657  0.12500000  1.0
  Mg  Mg6  1  0.66315865  0.83684135  0.62500000  1.0
  Mg  Mg7  1  0.33515362  0.16484638  0.36815598  1.0
  Mg  Mg8  1  0.33515362  0.16484638  0.88184402  1.0
  Mg  Mg9  1  0.33515362  0.67030825  0.36815598  1.0
  Mg  Mg10  1  0.33515362  0.67030825  0.88184402  1.0
  Mg  Mg11  1  0.82969175  0.16484638  0.36815598  1.0
  Mg  Mg12  1  0.82969175  0.16484638  0.88184402  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37748615  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87251385  1.0
  Zr  Zr15  1  0.16666700  0.33333300  0.12500000  1.0

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