Basic Information
Formula
YC2
MP-ID
mp-313
Elements
2
Sites
3
Density
4.4921
g/cm³
Volume
41.74
ų
Cell a
3.6737
Å
Cell b
3.6737
Å
Cell c
4.0392
Å
α Angle
117.05
°
β Angle
117.05
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 28.25 | 3.1587 | 100.0 | (0,1,0) |
| 28.25 | 3.1587 | 100.0 | (1,0,-1) |
| 28.87 | 3.0931 | 83.8 | (0,0,1) |
| 34.53 | 2.5977 | 69.6 | (1,-1,0) |
| 34.53 | 2.5977 | 69.6 | (1,1,-1) |
| 45.60 | 1.9892 | 45.2 | (1,-1,1) |
| 45.60 | 1.9892 | 45.2 | (1,1,0) |
| 49.63 | 1.8369 | 22.7 | (0,2,-1) |
| 49.63 | 1.8369 | 22.7 | (2,0,-1) |
| 50.77 | 1.7982 | 68.5 | (1,0,1) |
| 58.09 | 1.5879 | 14.2 | (1,-2,0) |
| 58.09 | 1.5879 | 28.4 | (2,-1,-1) |
| 58.09 | 1.5879 | 14.2 | (2,1,-1) |
| 58.44 | 1.5794 | 10.5 | (0,2,0) |
| 58.44 | 1.5794 | 10.5 | (0,2,-2) |
| 58.44 | 1.5794 | 20.9 | (2,0,-2) |
| 59.80 | 1.5465 | 6.3 | (0,0,2) |
| 70.92 | 1.3289 | 3.8 | (1,-1,-2) |
| 70.92 | 1.3289 | 3.8 | (1,1,1) |
| 70.92 | 1.3289 | 7.5 | (1,-1,2) |
| 72.82 | 1.2989 | 6.7 | (2,-2,0) |
| 72.82 | 1.2989 | 6.7 | (2,2,-2) |
| 73.73 | 1.2850 | 5.3 | (1,-2,-1) |
| 73.73 | 1.2850 | 5.3 | (1,2,0) |
Energy Properties
Formation Energy/atom
-0.17213
eV/atom
Energy/atom
-8.49581
eV/atom
Energy above Hull
0.0687
eV/atom
Uncorrected Energy
-13.7637
eV/atom
Volume/atom
13.91
ų
c/a Ratio
1.0995
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
113.310
GPa
GVRH
41.291
GPa
Young's Modulus E
110.456
GPa
Poisson Ratio ν
0.338
Pugh Ratio K/G
2.744
Vickers Hardness Est.
2.412
GPa
Ductility
Brittle
Anisotropy
12.967
Lame λ
85.783
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
12.9670
Homogeneous Poisson ν
0.3380
Debye Temperature
421.1
K
Sound Velocity
3,403.0
m/s
Homogeneity
0.3380
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-313
Reference Citation
The crystal structure and related material properties of YC2 were obtained from the Materials Project database (MP-ID: mp-313, 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_YC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67369543
_cell_length_b 3.67369665
_cell_length_c 4.03918930
_cell_angle_alpha 117.04926361
_cell_angle_beta 117.04926436
_cell_angle_gamma 90.00001327
_symmetry_Int_Tables_number 1
_chemical_formula_structural YC2
_chemical_formula_sum 'Y1 C2'
_cell_volume 41.74409624
_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
C C1 1 0.60468945 0.60468945 0.20937691 1.0
C C2 1 0.39531055 0.39531055 0.79062309 1.0
