Zn2CuB4Pt9
高熵材料 HEAMP-ID: mp-3293228 · Space group: Pm (#6)
Basic Information
Formula
Zn2CuB4Pt9
MP-ID
mp-3293228
Elements
4
Sites
32
Density
16.0164
g/cm³
Volume
413.33
ų
Cell a
9.1310
Å
Cell b
9.1118
Å
Cell c
5.7371
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.01
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 11.19 | 7.9069 | 1.0 | (1,0,0) |
| 19.44 | 4.5655 | 1.5 | (2,-1,0) |
| 19.47 | 4.5600 | 1.4 | (1,1,0) |
| 19.48 | 4.5559 | 1.5 | (1,-2,0) |
| 22.49 | 3.9534 | 10.9 | (2,0,0) |
| 22.51 | 3.9499 | 10.9 | (2,-2,0) |
| 22.54 | 3.9451 | 10.5 | (0,2,0) |
| 29.89 | 2.9892 | 49.5 | (3,-1,0) |
| 29.90 | 2.9880 | 46.6 | (3,-2,0) |
| 29.92 | 2.9866 | 46.1 | (2,1,0) |
| 29.95 | 2.9839 | 48.9 | (1,2,0) |
| 29.95 | 2.9835 | 50.9 | (2,-3,0) |
| 29.97 | 2.9820 | 46.2 | (1,-3,0) |
| 31.18 | 2.8685 | 22.5 | (0,0,2) |
| 33.22 | 2.6966 | 83.9 | (1,0,2) |
| 33.23 | 2.6963 | 83.2 | (1,-1,2) |
| 33.23 | 2.6959 | 82.7 | (0,1,2) |
| 34.02 | 2.6356 | 59.6 | (3,0,0) |
| 34.05 | 2.6333 | 59.5 | (3,-3,0) |
| 34.09 | 2.6301 | 59.5 | (0,3,0) |
| 37.01 | 2.4289 | 58.1 | (2,-1,2) |
| 37.02 | 2.4281 | 60.0 | (1,1,2) |
| 37.03 | 2.4275 | 59.3 | (1,-2,2) |
| 38.79 | 2.3218 | 36.9 | (2,0,2) |
Energy Properties
Formation Energy/atom
-0.36158
eV/atom
Energy/atom
-32.95176
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.9518
eV/atom
Volume/atom
12.92
ų
c/a Ratio
0.6283
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
Pt · 0.563
Element Family
5d-TM
Solute Fraction
0.438
Interstitial Fraction
0.250
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1034
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1739
J/mol·K
Ω Parameter
0.7544
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.473%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2159
smaller = more stable mixing
VEC
8.563
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.188
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7960
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293228
Reference Citation
The crystal structure and related material properties of Zn2CuB4Pt9 were obtained from the Materials Project database (MP-ID: mp-3293228, 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_Zn2CuB4Pt9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.13098376
_cell_length_b 9.11183127
_cell_length_c 5.73708514
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.01004104
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2CuB4Pt9
_chemical_formula_sum 'Zn4 Cu2 B8 Pt18'
_cell_volume 413.33408006
_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
Zn Zn0 1 0.44934036 0.98816743 0.25000000 1.0
Zn Zn1 1 0.53770002 0.55028255 0.25000000 1.0
Zn Zn2 1 0.98848576 0.44924500 0.75000000 1.0
Zn Zn3 1 0.01209321 0.46150441 0.25000000 1.0
Cu Cu4 1 0.45606155 0.00607335 0.75000000 1.0
Cu Cu5 1 0.54968276 0.54363186 0.75000000 1.0
B B6 1 0.80767109 0.99911714 0.50062445 1.0
B B7 1 0.80767109 0.99911714 0.99937555 1.0
B B8 1 0.00055601 0.80857377 0.50011153 1.0
B B9 1 0.19359087 0.19330126 0.49913492 1.0
B B10 1 0.19359087 0.19330126 0.00086508 1.0
B B11 1 0.00055601 0.80857377 0.99988847 1.0
B B12 1 0.66510648 0.33114333 0.25000000 1.0
B B13 1 0.33774358 0.66885850 0.75000000 1.0
Pt Pt14 1 0.80950270 0.53732337 0.50017296 1.0
Pt Pt15 1 0.53954541 0.80920007 0.50058071 1.0
Pt Pt16 1 0.99519854 0.17610859 0.75000000 1.0
Pt Pt17 1 0.26912823 0.46071257 0.50121594 1.0
Pt Pt18 1 0.00281594 0.17947127 0.25000000 1.0
Pt Pt19 1 0.72721706 0.18855268 0.50100630 1.0
Pt Pt20 1 0.82028465 0.82242433 0.25000000 1.0
Pt Pt21 1 0.19098468 0.72993235 0.50174118 1.0
Pt Pt22 1 0.46284866 0.27269220 0.50194511 1.0
Pt Pt23 1 0.80950270 0.53732337 0.99982704 1.0
Pt Pt24 1 0.46284866 0.27269220 0.99805489 1.0
Pt Pt25 1 0.17975761 0.00638058 0.75000000 1.0
Pt Pt26 1 0.17793023 0.99731754 0.25000000 1.0
Pt Pt27 1 0.19098468 0.72993235 0.99825882 1.0
Pt Pt28 1 0.82571088 0.82058046 0.75000000 1.0
Pt Pt29 1 0.72721706 0.18855268 0.99899370 1.0
Pt Pt30 1 0.26912823 0.46071257 0.99878406 1.0
Pt Pt31 1 0.53954541 0.80920007 0.99941929 1.0
