Basic Information
Formula
NdThPb4
MP-ID
mp-3251253
Elements
3
Sites
6
Density
10.9942
g/cm³
Volume
182.01
ų
Cell a
9.0545
Å
Cell b
9.0545
Å
Cell c
4.5199
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
150.58
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 10.10 | 8.7577 | 1.3 | (1,-1,0) |
| 19.96 | 4.4475 | 1.1 | (1,0,0) |
| 24.64 | 3.6124 | 5.6 | (2,-1,0) |
| 28.38 | 3.1450 | 2.8 | (2,-2,1) |
| 30.62 | 2.9192 | 20.8 | (3,-3,0) |
| 31.71 | 2.8219 | 100.0 | (2,-1,1) |
| 32.12 | 2.7865 | 1.8 | (3,-2,0) |
| 36.65 | 2.4522 | 6.7 | (3,-3,1) |
| 39.18 | 2.2991 | 15.6 | (1,1,0) |
| 39.89 | 2.2600 | 14.9 | (0,0,2) |
| 41.07 | 2.1979 | 2.2 | (4,-3,0) |
| 45.91 | 1.9766 | 1.1 | (4,-3,1) |
| 46.06 | 1.9704 | 1.7 | (4,-4,1) |
| 47.45 | 1.9159 | 2.0 | (2,-1,2) |
| 49.08 | 1.8560 | 1.3 | (3,-1,1) |
| 50.53 | 1.8062 | 10.6 | (4,-2,0) |
| 50.95 | 1.7922 | 4.6 | (5,-4,0) |
| 51.11 | 1.7870 | 10.2 | (3,-3,2) |
| 54.73 | 1.6772 | 4.3 | (4,-2,1) |
| 55.13 | 1.6660 | 5.0 | (5,-4,1) |
| 55.13 | 1.6660 | 5.0 | (4,-5,1) |
| 56.33 | 1.6332 | 1.2 | (5,-5,1) |
| 57.15 | 1.6117 | 10.6 | (1,1,2) |
| 58.59 | 1.5756 | 1.6 | (4,-3,2) |
Energy Properties
Formation Energy/atom
-0.50522
eV/atom
Energy/atom
-55.17752
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-55.1775
eV/atom
Volume/atom
30.34
ų
c/a Ratio
0.4992
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
Pb · 0.667
Element Family
PostTransition-Noble
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
0.5284
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
2.151%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5253
smaller = more stable mixing
VEC
3.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.229
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251253
Reference Citation
The crystal structure and related material properties of NdThPb4 were obtained from the Materials Project database (MP-ID: mp-3251253, 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_NdThPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05445918
_cell_length_b 9.05445897
_cell_length_c 4.51989043
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.58127544
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdThPb4
_chemical_formula_sum 'Nd1 Th1 Pb4'
_cell_volume 182.01243874
_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
Nd Nd0 1 0.89927739 0.10072261 0.75000000 1.0
Th Th1 1 0.10234643 0.89765357 0.25000000 1.0
Pb Pb2 1 0.56220424 0.43779576 0.75000000 1.0
Pb Pb3 1 0.43585872 0.56414128 0.25000000 1.0
Pb Pb4 1 0.25136550 0.74863450 0.75000000 1.0
Pb Pb5 1 0.74894672 0.25105328 0.25000000 1.0
