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Zr2Ta3Si4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3297425 · Space group: P4_12_12 (#92)

Basic Information

Formula
Zr2Ta3Si4
MP-ID
mp-3297425
Elements
3
Sites
36
Density
9.3603
g/cm³
Volume
594.39
ų
Cell a
6.8533
Å
Cell b
6.8533
Å
Cell c
12.6553
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_12_12
Point Group
422
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.70 6.0264 25.5 (1,0,1)
18.31 4.8460 26.9 (1,1,0)
19.09 4.6491 7.3 (1,0,2)
19.62 4.5256 7.8 (1,1,1)
23.12 3.8474 16.1 (1,1,2)
24.78 3.5924 2.2 (1,0,3)
26.00 3.4267 1.3 (2,0,0)
26.96 3.3076 9.0 (2,0,1)
28.04 3.1818 63.2 (1,1,3)
29.14 3.0649 7.9 (2,1,0)
29.65 3.0132 52.2 (2,0,2)
30.00 2.9788 25.0 (2,1,1)
31.14 2.8725 4.3 (1,0,4)
32.46 2.7584 3.4 (2,1,2)
33.70 2.6597 36.8 (2,0,3)
33.84 2.6492 35.9 (1,1,4)
36.23 2.4795 50.1 (2,1,3)
37.10 2.4230 8.8 (2,2,0)
37.80 2.3798 100.0 (2,2,1)
37.89 2.3743 6.9 (1,0,5)
38.74 2.3245 12.6 (2,0,4)
39.84 2.2628 6.4 (2,2,2)
40.20 2.2435 82.4 (1,1,5)
41.00 2.2014 18.4 (2,1,4)
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Energy Properties

Formation Energy/atom
-0.85688
eV/atom
Energy/atom
-26.00911
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.0091
eV/atom
Volume/atom
16.51
ų
c/a Ratio
1.8466

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0104
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8200
J/mol·K
Ω Parameter
0.3699
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.167%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2407
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-55.309
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.482
Family
Si-rich Multi-Component
Matrix Element
Si · 0.444

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297425
Reference Citation

The crystal structure and related material properties of Zr2Ta3Si4 were obtained from the Materials Project database (MP-ID: mp-3297425, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Zr2Ta3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85330220
_cell_length_b   6.85330220
_cell_length_c   12.65530497
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ta3Si4
_chemical_formula_sum   'Zr8 Ta12 Si16'
_cell_volume   594.39121314
_cell_formula_units_Z   4
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  0.00105183  0.66049034  0.03088757  1.0
  Zr  Zr1  1  0.99894817  0.33950966  0.53088757  1.0
  Zr  Zr2  1  0.66049034  0.00105183  0.96911243  1.0
  Zr  Zr3  1  0.16049034  0.49894817  0.78088757  1.0
  Zr  Zr4  1  0.83950966  0.50105183  0.28088757  1.0
  Zr  Zr5  1  0.49894817  0.16049034  0.21911243  1.0
  Zr  Zr6  1  0.50105183  0.83950966  0.71911243  1.0
  Zr  Zr7  1  0.33950966  0.99894817  0.46911243  1.0
  Ta  Ta8  1  0.34669945  0.50443328  0.37630033  1.0
  Ta  Ta9  1  0.84669945  0.99556672  0.37369967  1.0
  Ta  Ta10  1  0.00443328  0.15330055  0.12630033  1.0
  Ta  Ta11  1  0.99556672  0.84669945  0.62630033  1.0
  Ta  Ta12  1  0.65330055  0.49556672  0.87630033  1.0
  Ta  Ta13  1  0.50443328  0.34669945  0.62369967  1.0
  Ta  Ta14  1  0.49556672  0.65330055  0.12369967  1.0
  Ta  Ta15  1  0.15330055  0.00443328  0.87369967  1.0
  Ta  Ta16  1  0.66997307  0.66997307  0.50000000  1.0
  Ta  Ta17  1  0.83002693  0.16997307  0.75000000  1.0
  Ta  Ta18  1  0.16997307  0.83002693  0.25000000  1.0
  Ta  Ta19  1  0.33002693  0.33002693  0.00000000  1.0
  Si  Si20  1  0.04472210  0.70192266  0.43653898  1.0
  Si  Si21  1  0.95527790  0.29807734  0.93653898  1.0
  Si  Si22  1  0.70192266  0.04472210  0.56346102  1.0
  Si  Si23  1  0.20192266  0.45527790  0.18653898  1.0
  Si  Si24  1  0.79807734  0.54472210  0.68653898  1.0
  Si  Si25  1  0.45527790  0.20192266  0.81346102  1.0
  Si  Si26  1  0.54472210  0.79807734  0.31346102  1.0
  Si  Si27  1  0.29807734  0.95527790  0.06346102  1.0
  Si  Si28  1  0.86558132  0.79161616  0.82226532  1.0
  Si  Si29  1  0.13441868  0.20838384  0.32226532  1.0
  Si  Si30  1  0.79161616  0.86558132  0.17773468  1.0
  Si  Si31  1  0.29161616  0.63441868  0.57226532  1.0
  Si  Si32  1  0.70838384  0.36558132  0.07226532  1.0
  Si  Si33  1  0.63441868  0.29161616  0.42773468  1.0
  Si  Si34  1  0.36558132  0.70838384  0.92773468  1.0
  Si  Si35  1  0.20838384  0.13441868  0.67773468  1.0
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