Basic Information
Formula
Y2Re2Si2C
MP-ID
mp-1025205
Elements
4
Sites
7
Density
8.4909
g/cm³
Volume
120.94
ų
Cell a
5.8299
Å
Cell b
5.8299
Å
Cell c
6.9495
Å
α Angle
55.12
°
β Angle
55.12
°
γ Angle
40.21
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
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 |
|---|---|---|---|
| 16.08 | 5.5120 | 60.4 | (0,0,1) |
| 16.60 | 5.3407 | 8.8 | (1,1,1) |
| 20.45 | 4.3422 | 25.6 | (1,1,0) |
| 25.65 | 3.4730 | 1.6 | (1,1,2) |
| 25.66 | 3.4714 | 30.3 | (1,0,1) |
| 32.77 | 2.7330 | 1.0 | (1,0,-1) |
| 33.14 | 2.7032 | 42.0 | (1,1,-1) |
| 33.30 | 2.6903 | 97.4 | (2,1,1) |
| 33.56 | 2.6704 | 13.0 | (2,2,2) |
| 33.93 | 2.6419 | 7.5 | (2,2,1) |
| 35.49 | 2.5296 | 100.0 | (1,0,2) |
| 35.99 | 2.4956 | 6.1 | (2,1,2) |
| 38.36 | 2.3467 | 29.9 | (2,1,0) |
| 39.97 | 2.2554 | 7.7 | (1,1,3) |
| 40.65 | 2.2194 | 30.9 | (2,2,3) |
| 45.23 | 2.0048 | 4.4 | (2,1,3) |
| 45.25 | 2.0039 | 30.1 | (1,-1,0) |
| 46.11 | 1.9685 | 9.6 | (1,0,-2) |
| 47.32 | 1.9212 | 4.8 | (3,2,2) |
| 48.33 | 1.8833 | 7.6 | (1,-1,1) |
| 48.52 | 1.8762 | 1.2 | (2,0,1) |
| 48.74 | 1.8683 | 6.9 | (1,1,-2) |
| 49.13 | 1.8543 | 2.7 | (2,1,-1) |
| 49.54 | 1.8399 | 11.4 | (1,0,3) |
Energy Properties
Formation Energy/atom
-0.61056
eV/atom
Energy/atom
-8.89571
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.8957
eV/atom
Volume/atom
17.28
ų
c/a Ratio
1.1921
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
142.796
GPa
GVRH
72.317
GPa
Young's Modulus E
185.617
GPa
Poisson Ratio ν
0.283
Pugh Ratio K/G
1.975
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.444
Lame λ
94.585
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.286
Element Family
4d-TM
Solute Fraction
0.714
Interstitial Fraction
0.429
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3518
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2387
J/mol·K
Ω Parameter
0.5080
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.151%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4268
smaller = more stable mixing
VEC
4.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-55.982
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9751
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025205
Reference Citation
The crystal structure and related material properties of Y2Re2Si2C were obtained from the Materials Project database (MP-ID: mp-1025205, 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_Y2Re2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82986460
_cell_length_b 5.82986460
_cell_length_c 6.94952709
_cell_angle_alpha 55.11521024
_cell_angle_beta 55.11521024
_cell_angle_gamma 40.20865521
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Re2Si2C
_chemical_formula_sum 'Y2 Re2 Si2 C1'
_cell_volume 120.93947493
_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 0.42740600 0.42740600 0.30039700 1.0
Y Y1 1 0.57259400 0.57259400 0.69960300 1.0
Re Re2 1 0.79265300 0.79265300 0.09246100 1.0
Re Re3 1 0.20734700 0.20734700 0.90753900 1.0
Si Si4 1 0.85762700 0.85762700 0.68259200 1.0
Si Si5 1 0.14237300 0.14237300 0.31740800 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
