Sr2NdCu3(PbO4)2
高熵材料 HEAMP-ID: mp-653811 · Space group: P4/mmm (#123)
Basic Information
Formula
Sr2NdCu3(PbO4)2
MP-ID
mp-653811
Elements
5
Sites
16
Density
7.2812
g/cm³
Volume
240.04
ų
Cell a
3.8672
Å
Cell b
3.8672
Å
Cell c
16.0507
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
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 |
|---|---|---|---|
| 5.51 | 16.0507 | 5.5 | (0,0,1) |
| 11.02 | 8.0253 | 7.5 | (0,0,2) |
| 16.57 | 5.3502 | 3.6 | (0,0,3) |
| 22.15 | 4.0127 | 4.7 | (0,0,4) |
| 23.00 | 3.8672 | 4.2 | (1,0,0) |
| 23.67 | 3.7596 | 25.9 | (1,0,1) |
| 27.79 | 3.2101 | 9.4 | (0,0,5) |
| 28.48 | 3.1342 | 4.4 | (1,0,3) |
| 32.15 | 2.7845 | 100.0 | (1,0,4) |
| 32.75 | 2.7345 | 65.4 | (1,1,0) |
| 33.24 | 2.6957 | 4.5 | (1,1,1) |
| 33.50 | 2.6751 | 2.0 | (0,0,6) |
| 36.92 | 2.4349 | 3.4 | (1,1,3) |
| 39.29 | 2.2930 | 1.1 | (0,0,7) |
| 39.90 | 2.2597 | 1.2 | (1,1,4) |
| 41.03 | 2.2000 | 13.1 | (1,0,6) |
| 43.47 | 2.0816 | 20.0 | (1,1,5) |
| 45.19 | 2.0063 | 8.5 | (0,0,8) |
| 46.99 | 1.9336 | 30.3 | (2,0,0) |
| 51.30 | 1.7809 | 1.5 | (1,0,8) |
| 52.05 | 1.7570 | 1.1 | (1,1,7) |
| 52.54 | 1.7419 | 1.8 | (2,0,4) |
| 52.94 | 1.7294 | 1.0 | (2,1,0) |
| 53.27 | 1.7195 | 6.6 | (2,1,1) |
Energy Properties
Formation Energy/atom
-2.03780
eV/atom
Energy/atom
-6.25402
eV/atom
Energy above Hull
0.0213
eV/atom
Uncorrected Energy
-5.9105
eV/atom
Volume/atom
15.00
ų
c/a Ratio
4.1505
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0031
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3536
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2538
J/mol·K
Ω Parameter
4.5808
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.287%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9620
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.399
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8410
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-653811
Reference Citation
The crystal structure and related material properties of Sr2NdCu3(PbO4)2 were obtained from the Materials Project database (MP-ID: mp-653811, 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_Sr2NdCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86715600
_cell_length_b 3.86715600
_cell_length_c 16.05067700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NdCu3(PbO4)2
_chemical_formula_sum 'Sr2 Nd1 Cu3 Pb2 O8'
_cell_volume 240.03619769
_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
Sr Sr0 1 0.00000000 0.00000000 0.22261900 1.0
Sr Sr1 1 0.00000000 0.00000000 0.77738100 1.0
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.89116600 1.0
Cu Cu4 1 0.50000000 0.50000000 0.10883400 1.0
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb6 1 0.50000000 0.50000000 0.61291200 1.0
Pb Pb7 1 0.50000000 0.50000000 0.38708800 1.0
O O8 1 0.00000000 0.00000000 0.61592300 1.0
O O9 1 0.00000000 0.50000000 0.09783000 1.0
O O10 1 0.50000000 0.00000000 0.90217000 1.0
O O11 1 0.50000000 0.50000000 0.25159700 1.0
O O12 1 0.00000000 0.50000000 0.90217000 1.0
O O13 1 0.50000000 0.00000000 0.09783000 1.0
O O14 1 0.00000000 0.00000000 0.38407700 1.0
O O15 1 0.50000000 0.50000000 0.74840300 1.0
