PrZr2(NpBi2)5
High-Entropy Materials HEAMP-ID: mp-3296817 · Space group: Amm2 (#38)
Basic Information
Formula
PrZr2(NpBi2)5
MP-ID
mp-3296817
Elements
4
Sites
18
Density
11.3372
g/cm³
Volume
527.02
ų
Cell a
9.6704
Å
Cell b
9.6704
Å
Cell c
6.5022
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.92
°
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 |
|---|---|---|---|
| 10.57 | 8.3715 | 3.2 | (1,-1,0,0) |
| 22.92 | 3.8800 | 1.1 | (2,-1,-1,1) |
| 27.43 | 3.2511 | 21.8 | (0,0,0,2) |
| 28.16 | 3.1690 | 6.8 | (2,1,-3,0) |
| 28.18 | 3.1663 | 6.1 | (3,-1,-2,0) |
| 28.20 | 3.1647 | 5.0 | (3,-2,-1,0) |
| 29.47 | 3.0311 | 5.1 | (1,0,-1,2) |
| 29.47 | 3.0306 | 1.0 | (1,-1,0,2) |
| 31.40 | 2.8487 | 38.2 | (2,1,-3,1) |
| 31.43 | 2.8467 | 36.4 | (3,-1,-2,1) |
| 31.44 | 2.8455 | 23.0 | (2,-3,1,1) |
| 31.44 | 2.8455 | 23.0 | (3,-2,-1,1) |
| 32.04 | 2.7938 | 43.3 | (0,3,-3,0) |
| 32.04 | 2.7938 | 43.3 | (3,0,-3,0) |
| 32.08 | 2.7905 | 42.4 | (3,-3,0,0) |
| 33.19 | 2.6989 | 53.3 | (1,1,-2,2) |
| 33.21 | 2.6980 | 100.0 | (2,-1,-1,2) |
| 34.93 | 2.5688 | 3.2 | (2,0,-2,2) |
| 38.75 | 2.3237 | 1.1 | (4,-1,-3,0) |
| 39.74 | 2.2684 | 2.2 | (2,2,-4,1) |
| 39.78 | 2.2660 | 1.2 | (2,-4,2,1) |
| 39.78 | 2.2660 | 1.2 | (4,-2,-2,1) |
| 41.23 | 2.1894 | 10.6 | (3,1,-4,1) |
| 41.26 | 2.1882 | 9.3 | (4,-1,-3,1) |
Energy Properties
Formation Energy/atom
-0.67152
eV/atom
Energy/atom
-60.39638
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-60.3964
eV/atom
Volume/atom
29.28
ų
c/a Ratio
0.6724
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
19.6804
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.037340
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Bi · 0.556
Element Family
PostTransition-Noble
Solute Fraction
0.444
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0871
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0379
J/mol·K
Ω Parameter
2.3690
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.920%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3495
smaller = more stable mixing
VEC
4.692
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.277
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7842
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296817
Reference Citation
The crystal structure and related material properties of PrZr2(NpBi2)5 were obtained from the Materials Project database (MP-ID: mp-3296817, 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_PrZr2(NpBi2)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.67037875
_cell_length_b 9.67037913
_cell_length_c 6.50223396
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.92149025
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZr2(NpBi2)5
_chemical_formula_sum 'Pr1 Zr2 Np5 Bi10'
_cell_volume 527.01532375
_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 0.61827548 0.61827548 0.25000000 1.0
Zr Zr1 1 0.00015239 0.00015239 0.50100024 1.0
Zr Zr2 1 0.00015239 0.00015239 0.99899976 1.0
Np Np3 1 0.61569602 0.99830865 0.75000000 1.0
Np Np4 1 0.38306588 0.99931017 0.25000000 1.0
Np Np5 1 0.99830865 0.61569602 0.75000000 1.0
Np Np6 1 0.99931017 0.38306588 0.25000000 1.0
Np Np7 1 0.38381597 0.38381597 0.75000000 1.0
Bi Bi8 1 0.26505186 0.00003154 0.75000000 1.0
Bi Bi9 1 0.73663959 0.00262273 0.25000000 1.0
Bi Bi10 1 0.00003154 0.26505186 0.75000000 1.0
Bi Bi11 1 0.00262273 0.73663959 0.25000000 1.0
Bi Bi12 1 0.73475230 0.73475230 0.75000000 1.0
Bi Bi13 1 0.26511634 0.26511634 0.25000000 1.0
Bi Bi14 1 0.33182596 0.66667837 0.50042636 1.0
Bi Bi15 1 0.66667837 0.33182596 0.50042636 1.0
Bi Bi16 1 0.66667837 0.33182596 0.99957364 1.0
Bi Bi17 1 0.33182596 0.66667837 0.99957364 1.0
