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Er6Te2Ru

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-754673 · Space group: P-62m (#189)

Basic Information

Formula
Er6Te2Ru
MP-ID
mp-754673
Elements
3
Sites
9
Density
9.7036
g/cm³
Volume
232.70
ų
Cell a
8.1984
Å
Cell b
8.1979
Å
Cell c
3.9979
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
60.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.47 7.1001 2.7 (1,0,-1,0)
12.47 7.0997 2.7 (1,1,-2,0)
12.47 7.0997 2.7 (0,1,-1,0)
22.24 3.9979 2.4 (0,0,0,1)
31.25 2.8621 100.0 (2,1,-3,1)
31.25 2.8620 50.0 (1,2,-3,1)
33.39 2.6836 29.4 (3,1,-4,0)
33.39 2.6835 29.4 (3,2,-5,0)
33.39 2.6834 29.4 (2,3,-5,0)
33.77 2.6545 30.6 (2,0,-2,1)
33.77 2.6545 61.2 (2,2,-4,1)
38.02 2.3667 16.9 (3,0,-3,0)
38.02 2.3666 16.9 (3,3,-6,0)
38.02 2.3666 16.9 (0,3,-3,0)
40.48 2.2281 17.4 (3,1,-4,1)
40.49 2.2281 17.4 (3,2,-5,1)
40.49 2.2281 17.4 (2,3,-5,1)
44.19 2.0496 2.6 (4,2,-6,0)
44.19 2.0496 2.6 (2,-2,0,0)
44.19 2.0495 2.6 (2,4,-6,0)
45.37 1.9990 31.7 (0,0,0,2)
46.09 1.9692 1.3 (4,1,-5,0)
46.09 1.9692 1.3 (3,-1,-2,0)
46.10 1.9691 1.3 (4,3,-7,0)
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Energy Properties

Formation Energy/atom
-0.73200
eV/atom
Energy/atom
-5.50614
eV/atom
Energy above Hull
0.0552
eV/atom
Uncorrected Energy
-31.9146
eV/atom
Volume/atom
25.86
ų
c/a Ratio
0.4876

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
62.487
GPa
GVRH
29.664
GPa
Young's Modulus E
76.834
GPa
Poisson Ratio ν
0.295
Pugh Ratio K/G
2.106
Vickers Hardness Est.
3.077
GPa
Ductility
Brittle
Anisotropy
1.067
Lame λ
42.711
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.667
Element Family
Lanthanide
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.769%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4220
smaller = more stable mixing
VEC
9.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.542
Family
Er-rich Multi-Component
Matrix Element
Er · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0670
Homogeneous Poisson ν
0.2950
Debye Temperature
467.2
K
Sound Velocity
1,951.7
m/s
Homogeneity
0.2950

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754673
Reference Citation

The crystal structure and related material properties of Er6Te2Ru were obtained from the Materials Project database (MP-ID: mp-754673, 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_Er6Te2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19835264
_cell_length_b   8.19791197
_cell_length_c   3.99789397
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   60.00176802
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er6Te2Ru
_chemical_formula_sum   'Er6 Te2 Ru1'
_cell_volume   232.70166229
_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
  Er  Er0  1  -0.00000000  0.60938996  0.50000000  1.0
  Er  Er1  1  0.23805842  0.76192808  -0.00000000  1.0
  Er  Er2  1  -0.00000000  0.23805825  -0.00000000  1.0
  Er  Er3  1  0.60936196  0.39063351  0.50000000  1.0
  Er  Er4  1  0.39063804  0.99999647  0.50000000  1.0
  Er  Er5  1  0.76194158  -0.00001250  -0.00000000  1.0
  Te  Te6  1  0.33333755  0.33332342  -0.00000000  1.0
  Te  Te7  1  0.66666245  0.66665997  -0.00000000  1.0
  Ru  Ru8  1  0.00000000  0.99992085  0.50000000  1.0
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