Basic Information
Formula
Yb2HgSb2
MP-ID
mp-3250539
Elements
3
Sites
10
Density
9.2106
g/cm³
Volume
284.92
ų
Cell a
4.5926
Å
Cell b
7.1743
Å
Cell c
8.9470
Å
α Angle
90.00
°
β Angle
75.13
°
γ Angle
90.00
°
Space Group
Cmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 10.23 | 8.6473 | 15.7 | (0,0,1) |
| 16.05 | 5.5215 | 11.6 | (0,1,1) |
| 23.57 | 3.7747 | 10.5 | (1,1,1) |
| 24.79 | 3.5921 | 1.4 | (1,0,2) |
| 24.79 | 3.5921 | 1.4 | (1,0,-1) |
| 24.82 | 3.5872 | 17.6 | (0,2,0) |
| 26.91 | 3.3134 | 25.9 | (0,2,1) |
| 27.77 | 3.2120 | 12.3 | (1,1,2) |
| 27.77 | 3.2120 | 12.3 | (1,1,-1) |
| 32.08 | 2.7900 | 49.4 | (1,2,1) |
| 32.40 | 2.7630 | 100.0 | (1,0,3) |
| 32.43 | 2.7607 | 17.9 | (0,2,2) |
| 33.50 | 2.6747 | 13.0 | (0,1,3) |
| 34.79 | 2.5784 | 1.8 | (1,1,3) |
| 34.79 | 2.5784 | 1.8 | (1,1,-2) |
| 35.36 | 2.5383 | 59.4 | (1,2,2) |
| 39.08 | 2.3049 | 11.2 | (0,3,1) |
| 39.23 | 2.2963 | 39.7 | (2,0,1) |
| 40.13 | 2.2469 | 10.6 | (0,2,3) |
| 40.65 | 2.2194 | 1.2 | (2,0,2) |
| 41.24 | 2.1889 | 6.5 | (1,2,3) |
| 41.24 | 2.1889 | 6.5 | (1,2,-2) |
| 41.50 | 2.1758 | 2.2 | (1,0,4) |
| 41.50 | 2.1758 | 2.2 | (1,0,-3) |
Energy Properties
Formation Energy/atom
-0.51956
eV/atom
Energy/atom
-35.28740
eV/atom
Energy above Hull
0.4980
eV/atom
Uncorrected Energy
-35.2874
eV/atom
Volume/atom
28.49
ų
c/a Ratio
1.9481
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Yb · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000
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
1.8223
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.781%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4576
smaller = more stable mixing
VEC
10.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.077
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3250539
Reference Citation
The crystal structure and related material properties of Yb2HgSb2 were obtained from the Materials Project database (MP-ID: mp-3250539, 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_Yb2HgSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59260177
_cell_length_b 7.17433639
_cell_length_c 8.94703969
_cell_angle_alpha 90.00000000
_cell_angle_beta 75.12832978
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2HgSb2
_chemical_formula_sum 'Yb4 Hg2 Sb4'
_cell_volume 284.92013446
_cell_formula_units_Z 2
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
Yb Yb0 1 0.48157831 0.21981541 0.03684337 1.0
Yb Yb1 1 0.30159522 0.53364620 0.39680956 1.0
Yb Yb2 1 0.69840478 0.03364520 0.60318944 1.0
Yb Yb3 1 0.51842169 0.71981541 0.96315663 1.0
Hg Hg4 1 0.90348681 0.89355531 0.19302638 1.0
Hg Hg5 1 0.09651319 0.39355431 0.80697462 1.0
Sb Sb6 1 0.92937704 0.49419505 0.14124791 1.0
Sb Sb7 1 0.32176427 0.01629903 0.35647246 1.0
Sb Sb8 1 0.67823573 0.51629803 0.64352854 1.0
Sb Sb9 1 0.07062396 0.99419505 0.85875209 1.0
