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YMg6Zr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1022923 · Space group: Cmmm (#65)

Basic Information

Formula
YMg6Zr
MP-ID
mp-1022923
Elements
3
Sites
8
Density
2.8510
g/cm³
Volume
189.85
ų
Cell a
6.3721
Å
Cell b
6.3721
Å
Cell c
4.7073
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
96.64
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
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
18.64 4.7591 17.8 (1,-1,0)
18.85 4.7073 17.3 (0,0,1)
20.96 4.2373 13.5 (1,1,0)
26.64 3.3467 14.8 (1,-1,1)
28.20 3.1647 12.9 (2,0,0)
28.34 3.1493 12.6 (1,1,1)
34.14 2.6264 100.0 (2,0,1)
37.81 2.3795 18.7 (2,-2,0)
38.24 2.3537 18.2 (0,0,2)
42.57 2.1236 4.1 (2,-2,1)
42.68 2.1187 13.1 (2,2,0)
42.87 2.1098 4.0 (1,-1,2)
43.62 2.0748 3.8 (3,-1,0)
44.01 2.0576 3.7 (1,1,2)
46.94 1.9355 3.0 (3,1,0)
47.03 1.9320 3.1 (2,2,1)
47.92 1.8985 5.8 (3,-1,1)
48.18 1.8886 5.7 (2,0,2)
51.02 1.7901 4.8 (3,1,1)
54.86 1.6734 12.3 (2,-2,2)
58.31 1.5824 10.0 (4,0,0)
58.63 1.5747 9.9 (2,2,2)
59.38 1.5564 3.0 (3,-1,2)
61.70 1.5033 1.3 (3,-3,1)
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Energy Properties

Formation Energy/atom
0.01612
eV/atom
Energy/atom
-3.08883
eV/atom
Energy above Hull
0.0449
eV/atom
Uncorrected Energy
-3.0888
eV/atom
Volume/atom
23.73
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0031
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.8133
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.070%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0314
smaller = more stable mixing
VEC
2.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.897
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
A
Score
0.844
Family
Mg-based Alloy
Matrix Element
Mg · 0.750

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1022923
Reference Citation

The crystal structure and related material properties of YMg6Zr were obtained from the Materials Project database (MP-ID: mp-1022923, 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_YMg6Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37211283
_cell_length_b   6.37211283
_cell_length_c   4.70732700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   96.63802273
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg6Zr
_chemical_formula_sum   'Y1 Mg6 Zr1'
_cell_volume   189.85414706
_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
  Y  Y0  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.75925800  0.75925800  0.00000000  1.0
  Mg  Mg4  1  0.24074200  0.24074200  0.00000000  1.0
  Mg  Mg5  1  0.75694100  0.24305900  0.00000000  1.0
  Mg  Mg6  1  0.24305900  0.75694100  0.00000000  1.0
  Zr  Zr7  1  0.00000000  0.00000000  0.50000000  1.0
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