Basic Information
Formula
Y2Fe2Si2C
MP-ID
mp-1025339
Elements
4
Sites
7
Density
5.5187
g/cm³
Volume
107.62
ų
Cell a
5.6294
Å
Cell b
5.6294
Å
Cell c
6.7338
Å
α Angle
53.46
°
β Angle
53.46
°
γ Angle
40.77
°
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 |
|---|---|---|---|
| 17.05 | 5.2006 | 9.6 | (0,0,1) |
| 25.20 | 3.5340 | 25.1 | (1,0,0) |
| 26.30 | 3.3889 | 3.0 | (1,0,1) |
| 26.47 | 3.3669 | 11.8 | (1,1,2) |
| 34.39 | 2.6081 | 22.6 | (1,0,-1) |
| 34.45 | 2.6034 | 76.2 | (2,1,1) |
| 34.49 | 2.6003 | 15.6 | (0,0,2) |
| 34.62 | 2.5910 | 19.7 | (2,2,2) |
| 35.59 | 2.5228 | 26.8 | (1,1,-1) |
| 35.68 | 2.5164 | 25.2 | (2,2,1) |
| 36.84 | 2.4396 | 100.0 | (1,0,2) |
| 36.90 | 2.4358 | 15.1 | (2,1,2) |
| 40.39 | 2.2334 | 40.9 | (2,1,0) |
| 41.70 | 2.1660 | 7.7 | (1,1,3) |
| 41.78 | 2.1620 | 29.7 | (2,2,3) |
| 46.30 | 1.9609 | 38.2 | (1,-1,0) |
| 49.01 | 1.8586 | 1.7 | (3,2,2) |
| 51.96 | 1.7598 | 2.8 | (1,0,3) |
| 52.10 | 1.7554 | 5.1 | (3,2,3) |
| 52.35 | 1.7478 | 11.1 | (2,1,-1) |
| 52.40 | 1.7461 | 3.4 | (1,1,-2) |
| 52.58 | 1.7405 | 1.7 | (3,3,2) |
| 52.81 | 1.7335 | 4.4 | (0,0,3) |
| 54.13 | 1.6945 | 3.5 | (2,0,2) |
Energy Properties
Formation Energy/atom
-0.67834
eV/atom
Energy/atom
-7.82689
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.8269
eV/atom
Volume/atom
15.38
ų
c/a Ratio
1.1962
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
124.980
GPa
GVRH
81.239
GPa
Young's Modulus E
200.314
GPa
Poisson Ratio ν
0.233
Pugh Ratio K/G
1.538
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.488
Lame λ
70.821
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
0.4304
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.885%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4232
smaller = more stable mixing
VEC
4.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-53.784
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-1025339
Reference Citation
The crystal structure and related material properties of Y2Fe2Si2C were obtained from the Materials Project database (MP-ID: mp-1025339, 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_Y2Fe2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62942336
_cell_length_b 5.62942336
_cell_length_c 6.73376663
_cell_angle_alpha 53.45526641
_cell_angle_beta 53.45526641
_cell_angle_gamma 40.77003883
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Fe2Si2C
_chemical_formula_sum 'Y2 Fe2 Si2 C1'
_cell_volume 107.62498752
_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 0.44005700 0.44005700 0.29468500 1.0
Y Y1 1 0.55994300 0.55994300 0.70531500 1.0
Fe Fe2 1 0.79890800 0.79890800 0.09537000 1.0
Fe Fe3 1 0.20109200 0.20109200 0.90463000 1.0
Si Si4 1 0.83805400 0.83805400 0.71730600 1.0
Si Si5 1 0.16194600 0.16194600 0.28269400 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
