Basic Information
Formula
BaPAu
MP-ID
mp-985439
Elements
3
Sites
6
Density
7.7649
g/cm³
Volume
156.23
ų
Cell a
4.4280
Å
Cell b
4.4280
Å
Cell c
9.2005
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 19.29 | 4.6003 | 11.6 | (0,0,0,2) |
| 25.16 | 3.5396 | 26.7 | (1,-1,0,1) |
| 25.16 | 3.5396 | 26.7 | (1,0,-1,1) |
| 25.16 | 3.5396 | 26.7 | (0,1,-1,1) |
| 30.34 | 2.9456 | 50.0 | (1,-1,0,2) |
| 30.34 | 2.9456 | 100.0 | (1,0,-1,2) |
| 37.55 | 2.3951 | 9.9 | (1,-1,0,3) |
| 37.55 | 2.3951 | 9.9 | (1,0,-1,3) |
| 37.55 | 2.3951 | 9.9 | (0,1,-1,3) |
| 39.17 | 2.3001 | 26.9 | (0,0,0,4) |
| 40.75 | 2.2140 | 24.1 | (2,-1,-1,0) |
| 40.75 | 2.2140 | 24.1 | (1,-2,1,0) |
| 40.76 | 2.2140 | 24.1 | (1,1,-2,0) |
| 45.47 | 1.9950 | 5.3 | (2,-1,-1,2) |
| 45.47 | 1.9950 | 2.6 | (1,1,-2,2) |
| 48.50 | 1.8771 | 4.9 | (2,-2,0,1) |
| 48.50 | 1.8771 | 4.9 | (2,0,-2,1) |
| 48.50 | 1.8771 | 4.9 | (0,2,-2,1) |
| 51.65 | 1.7698 | 11.2 | (2,-2,0,2) |
| 51.65 | 1.7698 | 22.4 | (2,0,-2,2) |
| 55.38 | 1.6590 | 3.3 | (1,-1,0,5) |
| 55.38 | 1.6590 | 6.7 | (1,0,-1,5) |
| 56.61 | 1.6258 | 3.1 | (2,-2,0,3) |
| 56.61 | 1.6258 | 3.1 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
-0.87508
eV/atom
Energy/atom
-4.41119
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.6818
eV/atom
Volume/atom
26.04
ų
c/a Ratio
2.0778
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
57.169
GPa
GVRH
33.396
GPa
Young's Modulus E
83.859
GPa
Poisson Ratio ν
0.256
Pugh Ratio K/G
1.712
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.153
Lame λ
34.905
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
3.3109
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
27.981%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7099
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.441
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985439
Reference Citation
The crystal structure and related material properties of BaPAu were obtained from the Materials Project database (MP-ID: mp-985439, 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_BaPAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42798811
_cell_length_b 4.42798738
_cell_length_c 9.20051251
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00005677
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPAu
_chemical_formula_sum 'Ba2 P2 Au2'
_cell_volume 156.22668731
_cell_formula_units_Z 2
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
Ba Ba0 1 -0.00000000 -0.00000000 0.00000000 1.0
Ba Ba1 1 -0.00000000 -0.00000000 0.50000000 1.0
P P2 1 0.33333630 0.66666570 0.25000000 1.0
P P3 1 0.66666270 0.33333430 0.75000000 1.0
Au Au4 1 0.33333365 0.66666735 0.75000000 1.0
Au Au5 1 0.66666735 0.33333365 0.25000000 1.0
