Basic Information
Formula
Y
MP-ID
mp-112
Elements
1
Sites
2
Density
4.3707
g/cm³
Volume
67.56
ų
Cell a
3.6426
Å
Cell b
3.6426
Å
Cell c
5.8792
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.29 | 3.1546 | 11.8 | (1,0,-1,0) |
| 28.29 | 3.1546 | 23.6 | (1,-1,0,0) |
| 30.41 | 2.9396 | 38.9 | (0,0,0,2) |
| 32.20 | 2.7797 | 50.0 | (1,0,-1,1) |
| 32.20 | 2.7797 | 100.0 | (1,-1,0,1) |
| 42.01 | 2.1506 | 7.9 | (1,0,-1,2) |
| 42.01 | 2.1506 | 15.7 | (1,-1,0,2) |
| 50.08 | 1.8213 | 9.3 | (1,1,-2,0) |
| 50.08 | 1.8213 | 9.3 | (2,-1,-1,0) |
| 50.08 | 1.8213 | 9.3 | (1,-2,1,0) |
| 55.18 | 1.6647 | 31.1 | (1,0,-1,3) |
| 58.52 | 1.5773 | 1.4 | (2,0,-2,0) |
| 58.52 | 1.5773 | 1.4 | (0,2,-2,0) |
| 58.52 | 1.5773 | 1.4 | (2,-2,0,0) |
| 59.73 | 1.5482 | 10.8 | (1,1,-2,2) |
| 59.73 | 1.5482 | 10.8 | (2,-1,-1,2) |
| 59.73 | 1.5482 | 10.8 | (1,-2,1,2) |
| 60.80 | 1.5234 | 7.6 | (2,0,-2,1) |
| 60.80 | 1.5234 | 7.6 | (0,2,-2,1) |
| 60.80 | 1.5234 | 7.6 | (2,-2,0,1) |
| 63.27 | 1.4698 | 4.5 | (0,0,0,4) |
| 67.38 | 1.3899 | 1.9 | (2,0,-2,2) |
| 67.38 | 1.3899 | 1.9 | (0,2,-2,2) |
| 67.38 | 1.3899 | 1.9 | (2,-2,0,2) |
Energy Properties
Formation Energy/atom
0.00000
eV/atom
Energy/atom
-20.31360
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.3136
eV/atom
Volume/atom
33.78
ų
c/a Ratio
1.6140
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3261
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.019630
μB/ų
Elastic Properties
KVRH
41.717
GPa
GVRH
27.122
GPa
Young's Modulus E
66.874
GPa
Poisson Ratio ν
0.233
Pugh Ratio K/G
1.538
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.020
Lame λ
23.636
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.573
Family
Pure Metal
Matrix Element
Y · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-112
Reference Citation
The crystal structure and related material properties of Y were obtained from the Materials Project database (MP-ID: mp-112, 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_Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64256962
_cell_length_b 3.64256916
_cell_length_c 5.87915835
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998494
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y
_chemical_formula_sum Y2
_cell_volume 67.55562608
_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 0.33333300 0.66666700 0.25000000 1.0
Y Y1 1 0.66666700 0.33333300 0.75000000 1.0
