Pr6Nd3Er11Pb16
高熵材料 HEAMP-ID: mp-3293245 · Space group: P1 (#1)
Basic Information
Formula
Pr6Nd3Er11Pb16
MP-ID
mp-3293245
Elements
4
Sites
36
Density
9.8841
g/cm³
Volume
1,080.78
ų
Cell a
8.2184
Å
Cell b
8.3543
Å
Cell c
15.7413
Å
α Angle
90.11
°
β Angle
90.06
°
γ Angle
90.11
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 11.24 | 7.8707 | 23.4 | (0,0,2) |
| 11.98 | 7.3853 | 5.0 | (0,1,-1) |
| 12.00 | 7.3736 | 4.5 | (0,1,1) |
| 15.11 | 5.8643 | 8.0 | (1,-1,0) |
| 15.14 | 5.8532 | 6.0 | (1,1,0) |
| 18.87 | 4.7040 | 3.2 | (1,-1,2) |
| 18.88 | 4.7014 | 2.5 | (1,1,-2) |
| 18.88 | 4.7011 | 2.3 | (1,-1,-2) |
| 18.91 | 4.6922 | 3.1 | (1,1,2) |
| 21.27 | 4.1771 | 6.7 | (0,2,0) |
| 21.63 | 4.1092 | 14.4 | (2,0,0) |
| 22.35 | 3.9769 | 1.2 | (2,0,-1) |
| 22.37 | 3.9750 | 1.2 | (2,0,1) |
| 22.59 | 3.9353 | 14.5 | (0,0,4) |
| 22.73 | 3.9116 | 7.0 | (1,-1,3) |
| 22.74 | 3.9110 | 7.6 | (1,1,-3) |
| 22.75 | 3.9091 | 8.2 | (1,-1,-3) |
| 22.78 | 3.9031 | 8.0 | (1,1,3) |
| 23.88 | 3.7266 | 3.0 | (1,-2,0) |
| 23.91 | 3.7209 | 3.1 | (1,2,0) |
| 24.10 | 3.6926 | 7.1 | (0,2,-2) |
| 24.14 | 3.6868 | 6.6 | (0,2,2) |
| 24.43 | 3.6441 | 4.5 | (2,0,-2) |
| 24.45 | 3.6412 | 4.2 | (2,0,2) |
Energy Properties
Formation Energy/atom
-0.76708
eV/atom
Energy/atom
-43.50096
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.5010
eV/atom
Volume/atom
30.02
ų
c/a Ratio
1.9154
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0024
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 · 0.444
Element Family
PostTransition-Noble
Solute Fraction
0.556
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2284
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2128
J/mol·K
Ω Parameter
2.6101
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
2.440%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5669
smaller = more stable mixing
VEC
6.194
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.410
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8861
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293245
Reference Citation
The crystal structure and related material properties of Pr6Nd3Er11Pb16 were obtained from the Materials Project database (MP-ID: mp-3293245, 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_Pr6Nd3Er11Pb16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21842660
_cell_length_b 8.35430780
_cell_length_c 15.74134020
_cell_angle_alpha 90.10964410
_cell_angle_beta 90.05600861
_cell_angle_gamma 90.10794320
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr6Nd3Er11Pb16
_chemical_formula_sum 'Pr6 Nd3 Er11 Pb16'
_cell_volume 1080.78443794
_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 0.52167298 0.32129213 0.09656363 1.0
Pr Pr1 1 0.02243437 0.17809817 0.40069866 1.0
Pr Pr2 1 0.52097891 0.32323567 0.40229900 1.0
Pr Pr3 1 0.02264223 0.17724725 0.09743473 1.0
Pr Pr4 1 0.47970367 0.67970325 0.90410859 1.0
Pr Pr5 1 0.97850610 0.82102746 0.59748455 1.0
Nd Nd6 1 0.13789680 0.34122237 0.62002781 1.0
Nd Nd7 1 0.47634862 0.67894819 0.59779930 1.0
Nd Nd8 1 0.97647063 0.82213018 0.90326878 1.0
Er Er9 1 0.64168704 0.15700022 0.62412712 1.0
Er Er10 1 0.14210615 0.34354719 0.87777096 1.0
Er Er11 1 0.35891031 0.84470196 0.12231428 1.0
Er Er12 1 0.85942677 0.65547623 0.37754996 1.0
Er Er13 1 0.36204623 0.84330362 0.37448536 1.0
Er Er14 1 0.86016112 0.65806831 0.12296191 1.0
Er Er15 1 0.63983803 0.15530256 0.87888449 1.0
Er Er16 1 0.80496602 0.49547070 0.75083515 1.0
Er Er17 1 0.30663669 0.00350430 0.75155969 1.0
Er Er18 1 0.19444056 0.50533366 0.24927582 1.0
Er Er19 1 0.69487123 0.99550998 0.24933717 1.0
Pb Pb20 1 0.70224838 0.95837767 0.45585781 1.0
Pb Pb21 1 0.20090048 0.54284928 0.04406284 1.0
Pb Pb22 1 0.29551373 0.04162204 0.95623691 1.0
Pb Pb23 1 0.78716843 0.46070062 0.54383600 1.0
Pb Pb24 1 0.30329473 0.03512775 0.54280519 1.0
Pb Pb25 1 0.80009438 0.45798655 0.95633331 1.0
Pb Pb26 1 0.70411048 0.95719340 0.04424718 1.0
Pb Pb27 1 0.20409109 0.54699341 0.45262664 1.0
Pb Pb28 1 0.44780011 0.36810474 0.75274107 1.0
Pb Pb29 1 0.94400860 0.12862853 0.75298846 1.0
Pb Pb30 1 0.55478718 0.63136158 0.24813472 1.0
Pb Pb31 1 0.05410877 0.86810651 0.25035903 1.0
Pb Pb32 1 0.66679369 0.84796350 0.75034890 1.0
Pb Pb33 1 0.16721466 0.65344387 0.75210704 1.0
Pb Pb34 1 0.33340833 0.15200624 0.24926718 1.0
Pb Pb35 1 0.83271152 0.34941189 0.24926175 1.0
