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YTiGe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10455 · Space group: I4/mmm (#139)

Basic Information

Formula
YTiGe
MP-ID
mp-10455
Elements
3
Sites
6
Density
5.5306
g/cm³
Volume
125.75
ų
Cell a
4.0383
Å
Cell b
4.0382
Å
Cell c
8.2227
Å
α Angle
104.21
°
β Angle
104.22
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
22.76 3.9066 2.9 (1,0,-1)
22.76 3.9066 1.5 (0,1,0)
22.76 3.9064 1.5 (0,1,-1)
23.07 3.8556 27.4 (0,0,2)
28.10 3.1758 8.8 (0,1,1)
28.10 3.1757 8.7 (1,0,-2)
28.10 3.1757 8.7 (1,0,1)
28.10 3.1755 8.7 (0,1,-2)
31.33 2.8555 57.3 (1,-1,0)
31.33 2.8555 57.3 (1,1,-1)
33.46 2.6779 32.5 (1,-1,-1)
33.46 2.6779 32.5 (1,1,0)
33.46 2.6777 65.5 (1,-1,1)
34.91 2.5704 47.6 (0,0,3)
36.66 2.4513 39.5 (0,1,2)
36.66 2.4512 79.0 (1,0,-3)
36.66 2.4511 39.5 (0,1,-3)
39.26 2.2948 50.1 (1,-1,-2)
39.26 2.2948 50.1 (1,1,1)
39.26 2.2946 100.0 (1,1,-3)
44.89 2.0192 67.0 (2,0,-1)
44.89 2.0191 67.0 (0,2,-1)
46.98 1.9341 1.2 (0,1,3)
46.98 1.9341 1.2 (1,0,-4)
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Energy Properties

Formation Energy/atom
-0.78883
eV/atom
Energy/atom
-16.49661
eV/atom
Energy above Hull
0.0255
eV/atom
Uncorrected Energy
-7.0127
eV/atom
Volume/atom
20.96
ų
c/a Ratio
2.0362

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.6820
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.029280
μB/ų

Elastic Properties

KVRH
82.596
GPa
GVRH
52.547
GPa
Young's Modulus E
130.060
GPa
Poisson Ratio ν
0.238
Pugh Ratio K/G
1.572
Vickers Hardness Est.
8.961
GPa
Ductility
Ductile
Anisotropy
0.898
Lame λ
47.565
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.6461
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.002%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3244
smaller = more stable mixing
VEC
3.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.332
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.413
Family
Y-rich Multi-Component
Matrix Element
Y · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8980
Homogeneous Poisson ν
0.2380
Debye Temperature
368.9
K
Sound Velocity
3,417.1
m/s
Homogeneity
0.2380

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10455
Reference Citation

The crystal structure and related material properties of YTiGe were obtained from the Materials Project database (MP-ID: mp-10455, database version v2026.09.28).

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_YTiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03833873
_cell_length_b   4.03822739
_cell_length_c   8.22267652
_cell_angle_alpha   104.20947062
_cell_angle_beta   104.21500263
_cell_angle_gamma   90.00000597
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiGe
_chemical_formula_sum   'Y2 Ti2 Ge2'
_cell_volume   125.75091111
_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
  Y  Y0  1  0.67466074  0.67454894  0.34931947  1.0
  Y  Y1  1  0.32533926  0.32545106  0.65068053  1.0
  Ti  Ti2  1  -0.00000000  0.50000000  0.00000000  1.0
  Ti  Ti3  1  0.50000000  0.00000000  0.00000000  1.0
  Ge  Ge4  1  0.12182316  0.12147178  0.24364632  1.0
  Ge  Ge5  1  0.87817684  0.87852822  0.75635368  1.0
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