Zr4Al24TcPt8
高熵材料 HEAMP-ID: mp-3293655 · Space group: P-1 (#2)
Basic Information
Formula
Zr4Al24TcPt8
MP-ID
mp-3293655
Elements
4
Sites
37
Density
7.3485
g/cm³
Volume
603.60
ų
Cell a
7.4074
Å
Cell b
7.4311
Å
Cell c
12.9125
Å
α Angle
84.78
°
β Angle
79.14
°
γ Angle
59.85
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 6.97 | 12.6810 | 8.7 | (0,0,1) |
| 14.02 | 6.3167 | 8.8 | (1,0,0) |
| 14.56 | 6.0829 | 2.9 | (1,1,1) |
| 14.59 | 6.0699 | 5.0 | (1,0,1) |
| 15.49 | 5.7219 | 4.4 | (0,1,1) |
| 18.10 | 4.9000 | 3.6 | (1,1,2) |
| 19.71 | 4.5035 | 2.2 | (0,1,2) |
| 21.02 | 4.2270 | 100.0 | (0,0,3) |
| 21.36 | 4.1602 | 1.2 | (1,1,-2) |
| 24.05 | 3.6997 | 72.8 | (1,2,0) |
| 24.15 | 3.6852 | 73.0 | (2,1,1) |
| 24.16 | 3.6830 | 72.7 | (1,-1,0) |
| 24.43 | 3.6430 | 1.9 | (1,2,1) |
| 24.47 | 3.6373 | 1.6 | (2,1,0) |
| 24.49 | 3.6347 | 1.6 | (1,-1,1) |
| 25.70 | 3.4668 | 8.4 | (1,2,-1) |
| 25.84 | 3.4480 | 8.2 | (2,1,2) |
| 25.85 | 3.4465 | 8.3 | (1,-1,-1) |
| 26.74 | 3.3338 | 10.7 | (2,1,-1) |
| 26.76 | 3.3319 | 10.6 | (1,2,2) |
| 26.76 | 3.3314 | 10.7 | (1,-1,2) |
| 27.96 | 3.1913 | 1.8 | (2,0,1) |
| 28.15 | 3.1703 | 13.9 | (0,0,4) |
| 28.26 | 3.1584 | 1.7 | (2,0,0) |
Energy Properties
Formation Energy/atom
-0.90886
eV/atom
Energy/atom
-19.56929
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.5693
eV/atom
Volume/atom
16.31
ų
c/a Ratio
1.7432
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0059
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
Al · 0.649
Element Family
PostTransition-Noble
Solute Fraction
0.351
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9500
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.8983
J/mol·K
Ω Parameter
0.2482
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.166%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3047
smaller = more stable mixing
VEC
4.676
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-42.729
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6853
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293655
Reference Citation
The crystal structure and related material properties of Zr4Al24TcPt8 were obtained from the Materials Project database (MP-ID: mp-3293655, 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_Zr4Al24TcPt8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40742624
_cell_length_b 7.43107068
_cell_length_c 12.91251283
_cell_angle_alpha 84.78033170
_cell_angle_beta 79.13737550
_cell_angle_gamma 59.85053779
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4Al24TcPt8
_chemical_formula_sum 'Zr4 Al24 Tc1 Pt8'
_cell_volume 603.59785026
_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
Zr Zr0 1 0.39021838 0.16885016 0.81267443 1.0
Zr Zr1 1 0.60978162 0.83114984 0.18732557 1.0
Zr Zr2 1 0.73456690 0.49764880 0.81229803 1.0
Zr Zr3 1 0.26543310 0.50235120 0.18770197 1.0
Al Al4 1 0.68656435 0.82920998 0.94459690 1.0
Al Al5 1 0.31343565 0.17079002 0.05540310 1.0
Al Al6 1 0.14610765 0.83218228 0.56333646 1.0
Al Al7 1 0.85389235 0.16781772 0.43666354 1.0
Al Al8 1 0.48025164 0.16681291 0.56104948 1.0
Al Al9 1 0.51974836 0.83318709 0.43895052 1.0
Al Al10 1 0.22227727 0.16394196 0.32122047 1.0
Al Al11 1 0.77772273 0.83605804 0.67877953 1.0
Al Al12 1 0.43671996 0.50555834 0.67898377 1.0
Al Al13 1 0.56328004 0.49444166 0.32101623 1.0
Al Al14 1 0.10742138 0.16214608 0.67621065 1.0
Al Al15 1 0.89257862 0.83785392 0.32378935 1.0
Al Al16 1 0.35010115 0.49723233 0.94459369 1.0
Al Al17 1 0.64989885 0.50276767 0.05540631 1.0
Al Al18 1 0.01554956 0.17387160 0.95290218 1.0
Al Al19 1 0.98445044 0.82612840 0.04709782 1.0
Al Al20 1 0.18749735 0.49904046 0.43967456 1.0
Al Al21 1 0.81250265 0.50095954 0.56032544 1.0
Al Al22 1 0.73017130 0.16169385 0.18264447 1.0
Al Al23 1 0.26982870 0.83830615 0.81735553 1.0
Al Al24 1 0.06025528 0.62480505 0.81898869 1.0
Al Al25 1 0.93974472 0.37519495 0.18101131 1.0
Al Al26 1 0.85085823 0.04841808 0.81684265 1.0
Al Al27 1 0.14914177 0.95158192 0.18315835 1.0
Tc Tc28 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt29 1 0.11997884 0.49124512 0.64001572 1.0
Pt Pt30 1 0.88002116 0.50875488 0.35998428 1.0
Pt Pt31 1 0.65601201 0.17213466 0.99975825 1.0
Pt Pt32 1 0.34398799 0.82786534 0.00024175 1.0
Pt Pt33 1 0.53634366 0.16643200 0.36139640 1.0
Pt Pt34 1 0.46365634 0.83356800 0.63860360 1.0
Pt Pt35 1 0.77818566 0.17642522 0.63717671 1.0
Pt Pt36 1 0.22181434 0.82357478 0.36282329 1.0
