Basic Information
Formula
Lu4ZnHg
MP-ID
mp-3293932
Elements
3
Sites
12
Density
10.9874
g/cm³
Volume
291.94
ų
Cell a
4.9354
Å
Cell b
6.7189
Å
Cell c
8.8040
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 10.05 | 8.8040 | 4.6 | (0,0,1) |
| 16.60 | 5.3412 | 7.6 | (0,1,1) |
| 17.97 | 4.9354 | 5.8 | (1,0,0) |
| 24.56 | 3.6248 | 1.1 | (1,1,1) |
| 26.53 | 3.3595 | 2.0 | (0,2,0) |
| 27.14 | 3.2851 | 1.1 | (1,0,2) |
| 28.44 | 3.1387 | 3.6 | (0,2,1) |
| 30.28 | 2.9513 | 54.4 | (1,1,2) |
| 30.46 | 2.9347 | 1.4 | (0,0,3) |
| 32.23 | 2.7771 | 32.3 | (1,2,0) |
| 33.32 | 2.6893 | 18.4 | (0,1,3) |
| 33.56 | 2.6706 | 33.6 | (0,2,2) |
| 33.85 | 2.6485 | 100.0 | (1,2,1) |
| 35.59 | 2.5224 | 83.3 | (1,0,3) |
| 36.41 | 2.4677 | 60.4 | (2,0,0) |
| 38.11 | 2.3615 | 5.3 | (1,1,3) |
| 38.32 | 2.3488 | 4.5 | (1,2,2) |
| 40.26 | 2.2402 | 1.8 | (2,1,1) |
| 40.83 | 2.2101 | 14.0 | (0,2,3) |
| 41.01 | 2.2010 | 3.3 | (0,0,4) |
| 41.61 | 2.1705 | 12.5 | (0,3,1) |
| 44.94 | 2.0171 | 10.3 | (1,2,3) |
| 45.44 | 1.9961 | 6.1 | (0,3,2) |
| 45.66 | 1.9869 | 3.4 | (1,3,1) |
Energy Properties
Formation Energy/atom
-0.37227
eV/atom
Energy/atom
-35.47193
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.4719
eV/atom
Volume/atom
24.33
ų
c/a Ratio
1.7838
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
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
Lu · 0.667
Element Family
Lanthanide
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
7.3192
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.799%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2805
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.417
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293932
Reference Citation
The crystal structure and related material properties of Lu4ZnHg were obtained from the Materials Project database (MP-ID: mp-3293932, 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_Lu4ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93541914
_cell_length_b 6.71891022
_cell_length_c 8.80394740
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu4ZnHg
_chemical_formula_sum 'Lu8 Zn2 Hg2'
_cell_volume 291.94451365
_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
Lu Lu0 1 0.25000000 0.82820105 0.93102812 1.0
Lu Lu1 1 0.25000000 0.32820105 0.56897188 1.0
Lu Lu2 1 0.75000000 0.16988859 0.08362102 1.0
Lu Lu3 1 0.75000000 0.66988859 0.41637898 1.0
Lu Lu4 1 0.25000000 0.48581930 0.19514918 1.0
Lu Lu5 1 0.25000000 0.98581930 0.30485082 1.0
Lu Lu6 1 0.75000000 0.51664493 0.80478336 1.0
Lu Lu7 1 0.75000000 0.01664493 0.69521664 1.0
Zn Zn8 1 0.75000000 0.73557329 0.09745104 1.0
Zn Zn9 1 0.75000000 0.23557329 0.40254896 1.0
Hg Hg10 1 0.25000000 0.26387283 0.90008183 1.0
Hg Hg11 1 0.25000000 0.76387283 0.59991817 1.0
