LiTm4Pb3C
高熵材料 HEAMP-ID: mp-3294105 · Space group: P-31m (#162)
Basic Information
Formula
LiTm4Pb3C
MP-ID
mp-3294105
Elements
4
Sites
18
Density
10.2753
g/cm³
Volume
425.44
ų
Cell a
8.8817
Å
Cell b
8.8817
Å
Cell c
6.2275
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-31m
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 |
|---|---|---|---|
| 11.50 | 7.6918 | 1.6 | (1,0,-1,0) |
| 14.22 | 6.2275 | 9.5 | (0,0,0,1) |
| 18.33 | 4.8400 | 6.2 | (1,0,-1,1) |
| 19.99 | 4.4409 | 7.2 | (2,-1,-1,0) |
| 23.13 | 3.8459 | 8.3 | (2,-2,0,0) |
| 23.13 | 3.8459 | 4.2 | (2,0,-2,0) |
| 24.62 | 3.6157 | 24.3 | (2,-1,-1,1) |
| 27.25 | 3.2722 | 3.0 | (2,0,-2,1) |
| 28.67 | 3.1138 | 53.1 | (0,0,0,2) |
| 30.75 | 2.9072 | 41.5 | (3,-1,-2,0) |
| 30.98 | 2.8862 | 9.5 | (1,0,-1,2) |
| 34.03 | 2.6343 | 100.0 | (2,-3,1,1) |
| 34.03 | 2.6343 | 100.0 | (3,-1,-2,1) |
| 35.00 | 2.5639 | 12.4 | (3,0,-3,0) |
| 35.20 | 2.5495 | 54.1 | (2,-1,-1,2) |
| 37.15 | 2.4200 | 23.5 | (2,0,-2,2) |
| 37.95 | 2.3709 | 1.5 | (0,3,-3,1) |
| 37.95 | 2.3709 | 3.0 | (3,0,-3,1) |
| 42.37 | 2.1333 | 7.5 | (3,-4,1,0) |
| 42.37 | 2.1333 | 7.5 | (4,-1,-3,0) |
| 42.54 | 2.1250 | 12.0 | (3,-1,-2,2) |
| 43.26 | 2.0915 | 21.3 | (2,2,-4,1) |
| 43.26 | 2.0915 | 10.7 | (4,-2,-2,1) |
| 44.91 | 2.0182 | 10.9 | (3,-4,1,1) |
Energy Properties
Formation Energy/atom
-0.65846
eV/atom
Energy/atom
-36.39997
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.4000
eV/atom
Volume/atom
23.64
ų
c/a Ratio
0.7012
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
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
Tm · 0.444
Element Family
Lanthanide
Solute Fraction
0.556
Interstitial Fraction
0.111
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
1.1433
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.029%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5997
smaller = more stable mixing
VEC
7.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.105
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8764
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294105
Reference Citation
The crystal structure and related material properties of LiTm4Pb3C were obtained from the Materials Project database (MP-ID: mp-3294105, 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_LiTm4Pb3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88169495
_cell_length_b 8.88169612
_cell_length_c 6.22751102
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999930
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTm4Pb3C
_chemical_formula_sum 'Li2 Tm8 Pb6 C2'
_cell_volume 425.43861095
_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
Li Li0 1 0.33333300 0.66666700 0.00000000 1.0
Li Li1 1 0.66666700 0.33333300 0.00000000 1.0
Tm Tm2 1 0.21012505 1.00000000 0.25339620 1.0
Tm Tm3 1 0.78987495 0.00000000 0.74660380 1.0
Tm Tm4 1 0.00000000 0.21012505 0.25339620 1.0
Tm Tm5 1 1.00000000 0.78987495 0.74660380 1.0
Tm Tm6 1 0.78987495 0.78987495 0.25339620 1.0
Tm Tm7 1 0.21012505 0.21012505 0.74660380 1.0
Tm Tm8 1 0.66666700 0.33333300 0.50000000 1.0
Tm Tm9 1 0.33333300 0.66666700 0.50000000 1.0
Pb Pb10 1 0.58448618 1.00000000 0.24991020 1.0
Pb Pb11 1 0.41551382 0.00000000 0.75008980 1.0
Pb Pb12 1 0.00000000 0.58448618 0.24991020 1.0
Pb Pb13 1 1.00000000 0.41551382 0.75008980 1.0
Pb Pb14 1 0.41551382 0.41551382 0.24991020 1.0
Pb Pb15 1 0.58448618 0.58448618 0.75008980 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
