Basic Information
Formula
Y2H2C
MP-ID
mp-644278
Elements
3
Sites
5
Density
4.5636
g/cm³
Volume
69.80
ų
Cell a
3.6659
Å
Cell b
3.6659
Å
Cell c
5.9976
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 14.77 | 5.9976 | 20.6 | (0,0,0,1) |
| 28.11 | 3.1748 | 19.0 | (1,-1,0,0) |
| 28.11 | 3.1748 | 19.0 | (0,1,-1,0) |
| 28.11 | 3.1747 | 19.0 | (1,0,-1,0) |
| 29.79 | 2.9988 | 63.9 | (0,0,0,2) |
| 31.89 | 2.8059 | 47.3 | (1,-1,0,1) |
| 31.89 | 2.8059 | 47.3 | (0,1,-1,1) |
| 31.89 | 2.8059 | 100.0 | (1,-1,0,-1) |
| 31.89 | 2.8059 | 50.0 | (1,0,-1,1) |
| 31.89 | 2.8059 | 47.3 | (1,0,-1,-1) |
| 41.42 | 2.1800 | 21.4 | (1,-1,0,2) |
| 41.42 | 2.1800 | 21.4 | (0,1,-1,2) |
| 41.42 | 2.1800 | 2.0 | (1,0,-1,2) |
| 41.42 | 2.1800 | 2.0 | (0,1,-1,-2) |
| 41.42 | 2.1800 | 2.0 | (1,-1,0,-2) |
| 41.42 | 2.1800 | 21.4 | (1,0,-1,-2) |
| 45.36 | 1.9992 | 4.0 | (0,0,0,3) |
| 49.74 | 1.8330 | 21.2 | (1,-2,1,0) |
| 49.74 | 1.8330 | 42.5 | (2,-1,-1,0) |
| 52.18 | 1.7529 | 1.3 | (2,-1,-1,-1) |
| 54.22 | 1.6917 | 3.7 | (1,-1,0,3) |
| 54.22 | 1.6917 | 3.7 | (0,1,-1,3) |
| 54.22 | 1.6917 | 16.0 | (1,0,-1,3) |
| 54.22 | 1.6917 | 16.0 | (0,1,-1,-3) |
Energy Properties
Formation Energy/atom
-0.51087
eV/atom
Energy/atom
-6.31877
eV/atom
Energy above Hull
0.0869
eV/atom
Uncorrected Energy
-12.1794
eV/atom
Volume/atom
13.96
ų
c/a Ratio
1.6361
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
95.473
GPa
GVRH
66.735
GPa
Young's Modulus E
162.373
GPa
Poisson Ratio ν
0.217
Pugh Ratio K/G
1.431
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.063
Lame λ
50.983
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.400
Element Family
4d-TM
Solute Fraction
0.600
Interstitial Fraction
0.200
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.3917
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
71.935%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5522
smaller = more stable mixing
VEC
2.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-33.363
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-644278
Reference Citation
The crystal structure and related material properties of Y2H2C were obtained from the Materials Project database (MP-ID: mp-644278, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Y2H2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66589163
_cell_length_b 3.66592963
_cell_length_c 5.99764433
_cell_angle_alpha 90.00001289
_cell_angle_beta 89.99965380
_cell_angle_gamma 120.00035164
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2H2C
_chemical_formula_sum 'Y2 H2 C1'
_cell_volume 69.80291306
_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 0.66666529 0.33333265 0.77530548 1.0
Y Y1 1 0.33333471 0.66666735 0.22469452 1.0
H H2 1 0.66664221 0.33332160 0.39027717 1.0
H H3 1 0.33335779 0.66667840 0.60972283 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
