Basic Information
Formula
LiZrSe2
MP-ID
mp-1001615
Elements
3
Sites
4
Density
5.2769
g/cm³
Volume
80.59
ų
Cell a
3.7432
Å
Cell b
3.7431
Å
Cell c
6.6411
Å
α Angle
90.00
°
β Angle
90.01
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 13.33 | 6.6411 | 100.0 | (0,0,0,1) |
| 26.85 | 3.3206 | 9.5 | (0,0,0,2) |
| 30.69 | 2.9134 | 93.0 | (1,0,-1,-1) |
| 30.69 | 2.9132 | 4.3 | (1,-1,0,-1) |
| 30.69 | 2.9132 | 4.3 | (0,1,-1,-1) |
| 30.69 | 2.9131 | 93.1 | (0,1,-1,1) |
| 30.69 | 2.9131 | 4.3 | (1,0,-1,1) |
| 30.69 | 2.9131 | 93.1 | (1,-1,0,1) |
| 38.82 | 2.3198 | 29.0 | (1,0,-1,-2) |
| 38.82 | 2.3197 | 30.8 | (1,-1,0,-2) |
| 38.82 | 2.3197 | 30.8 | (0,1,-1,-2) |
| 38.82 | 2.3195 | 28.9 | (0,1,-1,2) |
| 38.82 | 2.3195 | 28.9 | (1,-1,0,2) |
| 38.83 | 2.3195 | 30.9 | (1,0,-1,2) |
| 40.76 | 2.2137 | 7.1 | (0,0,0,3) |
| 48.65 | 1.8716 | 32.3 | (1,1,-2,0) |
| 48.65 | 1.8716 | 32.3 | (2,-1,-1,0) |
| 48.65 | 1.8716 | 32.3 | (1,-2,1,0) |
| 49.88 | 1.8282 | 1.3 | (1,0,-1,-3) |
| 49.88 | 1.8282 | 22.5 | (1,-1,0,-3) |
| 49.88 | 1.8282 | 22.5 | (0,1,-1,-3) |
| 49.89 | 1.8281 | 1.3 | (0,1,-1,3) |
| 49.89 | 1.8280 | 1.3 | (1,-1,0,3) |
| 49.89 | 1.8280 | 22.5 | (1,0,-1,3) |
Energy Properties
Formation Energy/atom
-1.56656
eV/atom
Energy/atom
-15.00646
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.0065
eV/atom
Volume/atom
20.15
ų
c/a Ratio
1.7742
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Se · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
2.6413
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.272%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7084
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.921
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1001615
Reference Citation
The crystal structure and related material properties of LiZrSe2 were obtained from the Materials Project database (MP-ID: mp-1001615, 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_LiZrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74321519
_cell_length_b 3.74313483
_cell_length_c 6.64109852
_cell_angle_alpha 89.99924409
_cell_angle_beta 90.00693684
_cell_angle_gamma 119.99868101
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZrSe2
_chemical_formula_sum 'Li1 Zr1 Se2'
_cell_volume 80.58544136
_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 -0.00000001 -0.00000001 0.50000000 1.0
Zr Zr1 1 0.00000001 0.00000001 -0.00000000 1.0
Se Se2 1 0.66654374 0.33327442 0.74834971 1.0
Se Se3 1 0.33345625 0.66672557 0.25165029 1.0
