Zr8Ta12Al5Si11

High-Entropy Materials HEA

MP-ID: mp-3293386 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Zr8Ta12Al5Si11

MP-ID

mp-3293386

Elements

Sites

Density

9.0876

g/cm³

Volume

611.22

Å³

Cell a

6.9135

Cell b

6.9239

Cell c

12.7688

α Angle

90.03

β Angle

89.92

γ Angle

89.97

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.55	6.0880	17.8	(0,1,-1)
14.56	6.0852	24.3	(0,1,1)
14.56	6.0830	17.8	(1,0,1)
14.58	6.0762	18.5	(1,0,-1)
18.13	4.8934	63.9	(1,1,0)
18.14	4.8912	61.5	(1,-1,0)
18.90	4.6948	11.1	(0,1,-2)
18.91	4.6935	11.6	(1,0,2)
18.91	4.6923	10.1	(0,1,2)
18.93	4.6873	8.8	(1,0,-2)
19.42	4.5702	5.8	(1,1,1)
19.43	4.5695	7.2	(1,-1,1)
19.43	4.5685	6.1	(1,1,-1)
19.44	4.5655	7.3	(1,-1,-1)
22.89	3.8852	14.7	(1,-1,2)
22.89	3.8848	16.4	(1,1,2)
22.90	3.8827	16.9	(1,1,-2)
22.92	3.8802	15.9	(1,-1,-2)
24.55	3.6268	1.6	(0,1,-3)
24.55	3.6266	2.3	(1,0,3)
24.56	3.6251	1.7	(0,1,3)
24.58	3.6223	2.1	(1,0,-3)
25.73	3.4619	3.7	(0,2,0)
25.77	3.4568	3.6	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.74991

eV/atom

Energy/atom

-25.61858

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6186

eV/atom

Volume/atom

16.98

Å³

c/a Ratio

1.8469

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.306

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.1149

J/mol·K

Ω Parameter

0.5093

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.614%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2169

smaller = more stable mixing

VEC

4.194

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9644

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjws

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293386

Reference Citation

The crystal structure and related material properties of Zr8Ta12Al5Si11 were obtained from the Materials Project database (MP-ID: mp-3293386, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Zr8Ta12Al5Si11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91354176
_cell_length_b   6.92384513
_cell_length_c   12.76878824
_cell_angle_alpha   90.03076838
_cell_angle_beta   89.92418413
_cell_angle_gamma   89.97431913
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8Ta12Al5Si11
_chemical_formula_sum   'Zr8 Ta12 Al5 Si11'
_cell_volume   611.21940447
_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  0.00019319  0.66821069  0.02950446  1.0
  Zr  Zr1  1  0.00173877  0.33544912  0.52959986  1.0
  Zr  Zr2  1  0.65835352  0.00044350  0.97021166  1.0
  Zr  Zr3  1  0.16749941  0.49984010  0.78020623  1.0
  Zr  Zr4  1  0.83184226  0.50018282  0.27974432  1.0
  Zr  Zr5  1  0.49910998  0.15807583  0.21870290  1.0
  Zr  Zr6  1  0.49871602  0.83889829  0.72174207  1.0
  Zr  Zr7  1  0.33827864  0.00022548  0.46847900  1.0
  Ta  Ta8  1  0.35315856  0.50328117  0.37713853  1.0
  Ta  Ta9  1  0.84514533  0.99929220  0.36894553  1.0
  Ta  Ta10  1  0.00212465  0.14658870  0.12830459  1.0
  Ta  Ta11  1  0.00284782  0.84985541  0.63140080  1.0
  Ta  Ta12  1  0.64693596  0.49680852  0.87867336  1.0
  Ta  Ta13  1  0.49869646  0.34931921  0.62354381  1.0
  Ta  Ta14  1  0.49804190  0.65516279  0.12230696  1.0
  Ta  Ta15  1  0.15566285  0.00125396  0.87281683  1.0
  Ta  Ta16  1  0.66362987  0.66664399  0.49769598  1.0
  Ta  Ta17  1  0.83096817  0.16543572  0.75129725  1.0
  Ta  Ta18  1  0.17152493  0.83555126  0.24868545  1.0
  Ta  Ta19  1  0.33606654  0.32780208  0.99887496  1.0
  Al  Al20  1  0.04133389  0.70083706  0.43622067  1.0
  Al  Al21  1  0.95815641  0.30160890  0.93667912  1.0
  Al  Al22  1  0.70165325  0.04078690  0.56385130  1.0
  Al  Al23  1  0.19814348  0.45746565  0.18525865  1.0
  Al  Al24  1  0.80105458  0.54249996  0.68579669  1.0
  Si  Si25  1  0.45797088  0.20136019  0.81289182  1.0
  Si  Si26  1  0.54333804  0.79861767  0.31330637  1.0
  Si  Si27  1  0.29747165  0.95651762  0.06316478  1.0
  Si  Si28  1  0.86418921  0.79036693  0.82336930  1.0
  Si  Si29  1  0.13520353  0.21129270  0.32227956  1.0
  Si  Si30  1  0.79177070  0.86217428  0.17790652  1.0
  Si  Si31  1  0.29157297  0.63732555  0.57175821  1.0
  Si  Si32  1  0.70972545  0.36492168  0.07303056  1.0
  Si  Si33  1  0.63688516  0.29122816  0.42939605  1.0
  Si  Si34  1  0.36285071  0.70713023  0.92909539  1.0
  Si  Si35  1  0.20814627  0.13754566  0.67811749  1.0

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