Pr16Ho3TmPb16
高熵材料 HEAMP-ID: mp-3295174 · Space group: Pm (#6)
Basic Information
Formula
Pr16Ho3TmPb16
MP-ID
mp-3295174
Elements
4
Sites
36
Density
8.9582
g/cm³
Volume
1,155.46
ų
Cell a
8.3924
Å
Cell b
16.1767
Å
Cell c
8.5110
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 10.94 | 8.0883 | 16.1 | (0,2,0) |
| 14.82 | 5.9759 | 1.0 | (1,0,1) |
| 14.82 | 5.9757 | 1.0 | (1,0,-1) |
| 18.46 | 4.8064 | 2.0 | (1,2,1) |
| 18.46 | 4.8063 | 2.0 | (1,2,-1) |
| 20.87 | 4.2555 | 7.8 | (0,0,2) |
| 21.17 | 4.1962 | 9.5 | (2,0,0) |
| 21.98 | 4.0442 | 8.8 | (0,4,0) |
| 22.21 | 4.0034 | 14.6 | (1,3,1) |
| 22.21 | 4.0033 | 14.7 | (1,3,-1) |
| 23.44 | 3.7955 | 1.5 | (1,0,2) |
| 23.44 | 3.7954 | 1.5 | (1,0,-2) |
| 23.62 | 3.7661 | 10.0 | (0,2,2) |
| 23.89 | 3.7248 | 7.5 | (2,2,0) |
| 26.11 | 3.4123 | 24.8 | (2,2,1) |
| 26.11 | 3.4122 | 24.4 | (2,2,-1) |
| 28.76 | 3.1037 | 99.9 | (1,3,2) |
| 28.76 | 3.1037 | 100.0 | (1,3,-2) |
| 28.93 | 3.0863 | 41.0 | (2,3,1) |
| 28.93 | 3.0862 | 40.9 | (2,3,-1) |
| 29.90 | 2.9880 | 40.0 | (2,0,2) |
| 29.91 | 2.9878 | 39.9 | (2,0,-2) |
| 30.42 | 2.9383 | 8.7 | (2,1,2) |
| 30.42 | 2.9382 | 8.8 | (2,1,-2) |
Energy Properties
Formation Energy/atom
-0.77916
eV/atom
Energy/atom
-42.57889
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-42.5789
eV/atom
Volume/atom
32.10
ų
c/a Ratio
1.0141
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0673
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.444
Element Family
Lanthanide
Solute Fraction
0.556
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0274
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5422
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
2.769%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5867
smaller = more stable mixing
VEC
4.389
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7411
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295174
Reference Citation
The crystal structure and related material properties of Pr16Ho3TmPb16 were obtained from the Materials Project database (MP-ID: mp-3295174, 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_Pr16Ho3TmPb16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39235532
_cell_length_b 16.17666558
_cell_length_c 8.51104322
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.99753541
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr16Ho3TmPb16
_chemical_formula_sum 'Pr16 Ho3 Tm1 Pb16'
_cell_volume 1155.46199623
_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
Pr Pr0 1 0.62482276 0.61871765 0.15542130 1.0
Pr Pr1 1 0.12440268 0.88126518 0.34480880 1.0
Pr Pr2 1 0.37542055 0.11864335 0.84465702 1.0
Pr Pr3 1 0.87540595 0.38148432 0.65532558 1.0
Pr Pr4 1 0.37542055 0.38135665 0.84465702 1.0
Pr Pr5 1 0.87540595 0.11851568 0.65532558 1.0
Pr Pr6 1 0.62482276 0.88128235 0.15542130 1.0
Pr Pr7 1 0.12440268 0.61873482 0.34480880 1.0
Pr Pr8 1 0.46678716 0.60091465 0.67664938 1.0
Pr Pr9 1 0.96656836 0.89913806 0.82288907 1.0
Pr Pr10 1 0.53324396 0.10077179 0.32317750 1.0
Pr Pr11 1 0.03328280 0.39914869 0.17682085 1.0
Pr Pr12 1 0.53324396 0.39922821 0.32317750 1.0
Pr Pr13 1 0.03328280 0.10085131 0.17682085 1.0
Pr Pr14 1 0.46678716 0.89908535 0.67664938 1.0
Pr Pr15 1 0.96656836 0.60086194 0.82288907 1.0
Ho Ho16 1 0.29079575 0.75000000 0.00260228 1.0
Ho Ho17 1 0.20923914 0.25000000 0.50282096 1.0
Ho Ho18 1 0.70927713 0.25000000 0.99729998 1.0
Tm Tm19 1 0.79040747 0.75000000 0.49699481 1.0
Pb Pb20 1 0.71950479 0.45258658 0.96890834 1.0
Pb Pb21 1 0.21953279 0.04741130 0.53119639 1.0
Pb Pb22 1 0.28049926 0.95252593 0.03121596 1.0
Pb Pb23 1 0.78041565 0.54785309 0.46908234 1.0
Pb Pb24 1 0.28049926 0.54747407 0.03121596 1.0
Pb Pb25 1 0.78041565 0.95214691 0.46908234 1.0
Pb Pb26 1 0.71950479 0.04741342 0.96890834 1.0
Pb Pb27 1 0.21953279 0.45258870 0.53119639 1.0
Pb Pb28 1 0.43134823 0.75000000 0.37228997 1.0
Pb Pb29 1 0.93067705 0.75000000 0.12847319 1.0
Pb Pb30 1 0.56942541 0.25000000 0.62809027 1.0
Pb Pb31 1 0.06921007 0.25000000 0.87183287 1.0
Pb Pb32 1 0.65554467 0.75000000 0.84548521 1.0
Pb Pb33 1 0.15515290 0.75000000 0.65365641 1.0
Pb Pb34 1 0.34454935 0.25000000 0.15368108 1.0
Pb Pb35 1 0.84460437 0.25000000 0.34647291 1.0
