Basic Information
Formula
YTi
MP-ID
mp-999484
Elements
2
Sites
2
Density
4.6397
g/cm³
Volume
48.95
ų
Cell a
3.6581
Å
Cell b
3.6581
Å
Cell c
3.6581
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.33 | 3.6581 | 12.1 | (1,0,0) |
| 34.68 | 2.5867 | 100.0 | (1,1,0) |
| 42.82 | 2.1120 | 3.7 | (1,1,1) |
| 49.86 | 1.8291 | 16.9 | (2,0,0) |
| 56.23 | 1.6360 | 5.2 | (2,1,0) |
| 62.16 | 1.4934 | 33.7 | (2,1,1) |
| 73.18 | 1.2933 | 10.1 | (2,2,0) |
| 78.43 | 1.2194 | 2.5 | (2,2,1) |
| 83.58 | 1.1568 | 14.0 | (3,1,0) |
| 88.69 | 1.1030 | 1.5 | (3,1,1) |
Energy Properties
Formation Energy/atom
0.36448
eV/atom
Energy/atom
-16.26120
eV/atom
Energy above Hull
0.3645
eV/atom
Uncorrected Energy
-6.8165
eV/atom
Volume/atom
24.48
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3311
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.027190
μB/ų
Elastic Properties
KVRH
48.406
GPa
GVRH
17.122
GPa
Young's Modulus E
45.948
GPa
Poisson Ratio ν
0.342
Pugh Ratio K/G
2.827
Vickers Hardness Est.
0.123
GPa
Ductility
Brittle
Anisotropy
5.571
Lame λ
36.991
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
5.5710
Homogeneous Poisson ν
0.3420
Debye Temperature
221.2
K
Sound Velocity
2,157.5
m/s
Homogeneity
0.3420
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999484
Reference Citation
The crystal structure and related material properties of YTi were obtained from the Materials Project database (MP-ID: mp-999484, 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
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Raw CIF Data
# generated using pymatgen
data_YTi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65809200
_cell_length_b 3.65809200
_cell_length_c 3.65809200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTi
_chemical_formula_sum 'Y1 Ti1'
_cell_volume 48.95125955
_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 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1.0
