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LiMg6Zr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1022534 · Space group: Amm2 (#38)

Basic Information

Formula
LiMg6Zr
MP-ID
mp-1022534
Elements
3
Sites
16
Density
2.2623
g/cm³
Volume
358.18
ų
Cell a
5.0758
Å
Cell b
6.3569
Å
Cell c
11.1008
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.97 5.5504 27.2 (0,0,2)
16.07 5.5165 29.9 (0,1,1)
17.47 5.0758 26.3 (1,0,0)
23.75 3.7457 11.0 (1,0,2)
23.82 3.7352 40.5 (1,1,1)
27.90 3.1980 16.8 (0,1,3)
28.07 3.1785 2.3 (0,2,0)
32.26 2.7752 16.6 (0,0,4)
32.46 2.7582 30.9 (0,2,2)
33.11 2.7057 5.9 (1,1,3)
33.26 2.6939 10.5 (1,2,0)
35.37 2.5379 36.4 (2,0,0)
36.91 2.4350 49.6 (1,0,4)
37.10 2.4235 100.0 (1,2,2)
39.02 2.3081 5.6 (2,0,2)
39.07 2.3056 6.3 (2,1,1)
43.16 2.0960 2.2 (0,1,5)
43.28 2.0905 3.8 (0,2,4)
43.48 2.0814 2.1 (0,3,1)
45.63 1.9880 8.5 (2,1,3)
45.75 1.9833 1.2 (2,2,0)
46.90 1.9373 6.5 (1,1,5)
47.01 1.9330 4.0 (1,2,4)
47.20 1.9258 6.6 (1,3,1)
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Energy Properties

Formation Energy/atom
0.10031
eV/atom
Energy/atom
-2.42962
eV/atom
Energy above Hull
0.1250
eV/atom
Uncorrected Energy
-2.4296
eV/atom
Volume/atom
22.39
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.5653
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.004370
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
2.7834
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
1.664%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1103
smaller = more stable mixing
VEC
2.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.230
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.790
Family
Mg-based Alloy
Matrix Element
Mg · 0.750

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1022534
Reference Citation

The crystal structure and related material properties of LiMg6Zr were obtained from the Materials Project database (MP-ID: mp-1022534, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_LiMg6Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07579600
_cell_length_b   6.35694400
_cell_length_c   11.10080100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg6Zr
_chemical_formula_sum   'Li2 Mg12 Zr2'
_cell_volume   358.18456080
_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
  Li  Li0  1  0.50000000  0.50000000  0.16727300  1.0
  Li  Li1  1  0.50000000  0.00000000  0.66727300  1.0
  Mg  Mg2  1  0.00000000  0.74543100  0.08246100  1.0
  Mg  Mg3  1  0.00000000  0.25456900  0.08246100  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.33554900  1.0
  Mg  Mg5  1  0.50000000  0.25400800  0.41557000  1.0
  Mg  Mg6  1  0.50000000  0.74599200  0.41557000  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.16683500  1.0
  Mg  Mg8  1  0.00000000  0.24543100  0.58246100  1.0
  Mg  Mg9  1  0.00000000  0.75456900  0.58246100  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.83554900  1.0
  Mg  Mg11  1  0.50000000  0.75400800  0.91557000  1.0
  Mg  Mg12  1  0.50000000  0.24599200  0.91557000  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.66683500  1.0
  Zr  Zr14  1  0.00000000  0.50000000  0.33428100  1.0
  Zr  Zr15  1  0.00000000  0.00000000  0.83428100  1.0
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