Basic Information
Formula
Pa2Zn16Ag
MP-ID
mp-3295945
Elements
3
Sites
19
Density
8.9390
g/cm³
Volume
300.29
ų
Cell a
6.7465
Å
Cell b
6.7465
Å
Cell c
6.7465
Å
α Angle
82.76
°
β Angle
82.76
°
γ Angle
82.76
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 13.31 | 6.6506 | 2.1 | (1,0,0) |
| 17.77 | 4.9903 | 3.2 | (1,1,0) |
| 19.91 | 4.4597 | 15.6 | (1,0,-1) |
| 20.38 | 4.3585 | 3.7 | (1,1,1) |
| 24.03 | 3.7040 | 5.7 | (1,1,-1) |
| 26.81 | 3.3253 | 4.6 | (2,0,0) |
| 28.64 | 3.1171 | 43.9 | (2,1,0) |
| 29.68 | 3.0104 | 14.4 | (2,1,1) |
| 31.39 | 2.8494 | 4.4 | (2,0,-1) |
| 33.62 | 2.6658 | 8.8 | (2,1,-1) |
| 33.62 | 2.6658 | 1.8 | (1,-2,-1) |
| 34.84 | 2.5748 | 16.9 | (1,1,-2) |
| 34.84 | 2.5748 | 33.8 | (2,-1,-1) |
| 35.99 | 2.4951 | 33.7 | (2,2,0) |
| 36.27 | 2.4770 | 1.0 | (2,1,2) |
| 36.27 | 2.4770 | 2.1 | (2,2,1) |
| 40.45 | 2.2299 | 67.2 | (2,0,-2) |
| 40.70 | 2.2169 | 100.0 | (3,0,0) |
| 41.43 | 2.1792 | 29.6 | (2,2,2) |
| 41.47 | 2.1775 | 15.9 | (3,1,0) |
| 41.47 | 2.1775 | 8.0 | (1,3,0) |
| 41.71 | 2.1654 | 11.9 | (3,1,1) |
| 41.71 | 2.1654 | 6.0 | (1,3,1) |
| 45.70 | 1.9851 | 2.2 | (1,-1,3) |
Energy Properties
Formation Energy/atom
-0.14406
eV/atom
Energy/atom
-16.86183
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.8618
eV/atom
Volume/atom
15.80
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.1554
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.003850
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.842
Element Family
3d-TM
Solute Fraction
0.158
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.5367
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
4.4618
J/mol·K
Ω Parameter
3.5323
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.126%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0806
smaller = more stable mixing
VEC
11.941
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.064
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4885
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295945
Reference Citation
The crystal structure and related material properties of Pa2Zn16Ag were obtained from the Materials Project database (MP-ID: mp-3295945, 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_Pa2Zn16Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74645352
_cell_length_b 6.74645294
_cell_length_c 6.74645416
_cell_angle_alpha 82.75902796
_cell_angle_beta 82.75901844
_cell_angle_gamma 82.75901966
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa2Zn16Ag
_chemical_formula_sum 'Pa2 Zn16 Ag1'
_cell_volume 300.28509934
_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
Pa Pa0 1 0.65860505 0.65860505 0.65860505 1.0
Pa Pa1 1 0.34000224 0.34000224 0.34000224 1.0
Zn Zn2 1 0.70512973 0.99944721 0.29390799 1.0
Zn Zn3 1 0.99944721 0.29390799 0.70512973 1.0
Zn Zn4 1 0.29390799 0.70512973 0.99944721 1.0
Zn Zn5 1 0.99944721 0.70512973 0.29390799 1.0
Zn Zn6 1 0.70512973 0.29390799 0.99944721 1.0
Zn Zn7 1 0.29390799 0.99944721 0.70512973 1.0
Zn Zn8 1 0.35063550 0.83999028 0.35063550 1.0
Zn Zn9 1 0.83999028 0.35063550 0.35063550 1.0
Zn Zn10 1 0.35063550 0.35063550 0.83999028 1.0
Zn Zn11 1 0.64856628 0.15936312 0.64856628 1.0
Zn Zn12 1 0.15936312 0.64856628 0.64856628 1.0
Zn Zn13 1 0.64856628 0.64856628 0.15936312 1.0
Zn Zn14 1 0.00033651 0.49784688 0.00033651 1.0
Zn Zn15 1 0.49784688 0.00033651 0.00033651 1.0
Zn Zn16 1 0.00033651 0.00033651 0.49784688 1.0
Zn Zn17 1 0.10622095 0.10622095 0.10622095 1.0
Ag Ag18 1 0.90192405 0.90192405 0.90192405 1.0
