Li2Zn5Tc
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3201741 · Space group: Immm (#71)
Basic Information
Formula
Li2Zn5Tc
MP-ID
mp-3201741
Elements
3
Sites
8
Density
6.6700
g/cm³
Volume
109.27
ų
Cell a
5.3320
Å
Cell b
5.3320
Å
Cell c
5.3362
Å
α Angle
59.97
°
β Angle
59.97
°
γ Angle
62.74
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 20.02 | 4.4358 | 100.0 | (1,0,0) |
| 20.54 | 4.3237 | 1.6 | (0,0,1) |
| 20.54 | 4.3237 | 1.6 | (1,1,1) |
| 23.12 | 3.8471 | 2.4 | (1,0,1) |
| 24.13 | 3.6888 | 12.8 | (1,1,0) |
| 32.25 | 2.7757 | 6.2 | (1,-1,0) |
| 33.59 | 2.6681 | 5.6 | (1,1,2) |
| 33.66 | 2.6626 | 1.3 | (1,0,-1) |
| 39.41 | 2.2864 | 26.0 | (1,0,2) |
| 39.41 | 2.2864 | 8.7 | (2,1,2) |
| 40.10 | 2.2485 | 8.2 | (1,2,0) |
| 40.10 | 2.2485 | 8.2 | (2,1,0) |
| 40.68 | 2.2179 | 66.2 | (0,2,0) |
| 40.68 | 2.2179 | 66.2 | (2,0,0) |
| 41.78 | 2.1619 | 61.2 | (0,0,2) |
| 41.78 | 2.1619 | 61.2 | (2,2,2) |
| 47.25 | 1.9235 | 84.8 | (2,0,2) |
| 49.41 | 1.8444 | 37.0 | (2,2,0) |
| 50.87 | 1.7949 | 4.0 | (1,-2,0) |
| 50.87 | 1.7949 | 4.0 | (2,-1,0) |
| 53.28 | 1.7194 | 7.0 | (1,0,-2) |
| 53.28 | 1.7194 | 7.0 | (3,2,2) |
| 53.74 | 1.7056 | 4.1 | (1,-1,2) |
| 53.74 | 1.7056 | 1.4 | (3,1,2) |
Energy Properties
Formation Energy/atom
-0.18013
eV/atom
Energy/atom
-9.59151
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.5915
eV/atom
Volume/atom
13.66
ų
c/a Ratio
1.0008
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
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.625
Element Family
3d-TM
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9003
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4847
J/mol·K
Ω Parameter
0.2803
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.575%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3185
smaller = more stable mixing
VEC
8.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.702
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8194
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.738
Family
Zn-based Alloy
Matrix Element
Zn · 0.625
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3201741
Reference Citation
The crystal structure and related material properties of Li2Zn5Tc were obtained from the Materials Project database (MP-ID: mp-3201741, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Li2Zn5Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33200653
_cell_length_b 5.33200694
_cell_length_c 5.33621414
_cell_angle_alpha 59.97390112
_cell_angle_beta 59.97389858
_cell_angle_gamma 62.74063904
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Zn5Tc
_chemical_formula_sum 'Li2 Zn5 Tc1'
_cell_volume 109.27346987
_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
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn3 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn4 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn5 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn6 1 0.00000000 0.00000000 0.50000000 1.0
Tc Tc7 1 0.00000000 0.00000000 0.00000000 1.0
