Basic Information
Formula
Y6FeSb2
MP-ID
mp-11202
Elements
3
Sites
9
Density
5.6744
g/cm³
Volume
243.71
ų
Cell a
4.1507
Å
Cell b
8.2340
Å
Cell c
8.2340
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
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 |
|---|---|---|---|
| 21.41 | 4.1507 | 7.4 | (1,0,-1,0) |
| 21.59 | 4.1170 | 8.7 | (0,1,-1,-2) |
| 30.58 | 2.9230 | 100.0 | (1,2,-3,-1) |
| 33.12 | 2.7046 | 74.8 | (1,2,-3,-2) |
| 33.24 | 2.6952 | 58.1 | (0,2,-2,-3) |
| 37.85 | 2.3770 | 12.3 | (0,3,-3,-3) |
| 37.85 | 2.3770 | 24.6 | (0,0,0,3) |
| 39.88 | 2.2605 | 42.0 | (1,3,-4,-2) |
| 43.61 | 2.0753 | 24.2 | (2,0,-2,0) |
| 43.99 | 2.0585 | 7.2 | (0,2,-2,-4) |
| 45.88 | 1.9778 | 4.2 | (0,4,-4,-3) |
| 45.88 | 1.9778 | 2.1 | (0,3,-3,1) |
| 49.16 | 1.8532 | 1.9 | (2,2,-4,-1) |
| 49.42 | 1.8442 | 1.5 | (1,2,-3,-4) |
| 51.16 | 1.7854 | 13.2 | (1,3,-4,-4) |
| 51.25 | 1.7827 | 1.1 | (0,4,-4,-4) |
| 55.92 | 1.6443 | 25.4 | (2,2,-4,-3) |
| 56.15 | 1.6380 | 1.8 | (1,-4,3,4) |
| 56.23 | 1.6359 | 1.4 | (0,2,-2,-5) |
| 59.09 | 1.5633 | 6.4 | (2,3,-5,-3) |
| 59.09 | 1.5633 | 12.9 | (2,3,-5,0) |
| 59.40 | 1.5561 | 3.8 | (0,4,-4,-5) |
| 59.40 | 1.5561 | 7.7 | (0,1,-1,-5) |
| 60.87 | 1.5220 | 26.3 | (1,3,-4,-5) |
Energy Properties
Formation Energy/atom
-0.58351
eV/atom
Energy/atom
-6.78158
eV/atom
Energy above Hull
0.0194
eV/atom
Uncorrected Energy
-6.7389
eV/atom
Volume/atom
27.08
ų
c/a Ratio
1.9838
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.4615
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.001890
μB/ų
Elastic Properties
KVRH
60.461
GPa
GVRH
36.168
GPa
Young's Modulus E
90.465
GPa
Poisson Ratio ν
0.251
Pugh Ratio K/G
1.672
Vickers Hardness Est.
5.945
GPa
Ductility
Ductile
Anisotropy
0.276
Lame λ
36.349
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.667
Element Family
4d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2760
Homogeneous Poisson ν
0.2510
Debye Temperature
277.8
K
Sound Velocity
2,803.1
m/s
Homogeneity
0.2510
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11202
Reference Citation
The crystal structure and related material properties of Y6FeSb2 were obtained from the Materials Project database (MP-ID: mp-11202, 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_Y6FeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15065900
_cell_length_b 8.23401461
_cell_length_c 8.23401461
_cell_angle_alpha 120.00000488
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6FeSb2
_chemical_formula_sum 'Y6 Fe1 Sb2'
_cell_volume 243.70864309
_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 0.76623200 1.0
Y Y1 1 0.50000000 0.39820700 0.00000000 1.0
Y Y2 1 0.50000000 0.60179300 0.60179300 1.0
Y Y3 1 0.00000000 0.23376800 0.23376800 1.0
Y Y4 1 0.00000000 0.76623200 0.00000000 1.0
Y Y5 1 0.50000000 0.00000000 0.39820700 1.0
Fe Fe6 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb7 1 0.00000000 0.33333300 0.66666700 1.0
Sb Sb8 1 0.00000000 0.66666700 0.33333300 1.0
