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Ta2Cr4Si5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-505630 · Space group: Ibam (#72)

Basic Information

Formula
Ta2Cr4Si5
MP-ID
mp-505630
Elements
3
Sites
22
Density
7.5415
g/cm³
Volume
312.80
ų
Cell a
9.3247
Å
Cell b
9.3247
Å
Cell c
9.3247
Å
α Angle
147.93
°
β Angle
132.91
°
γ Angle
58.11
°
Space Group
Ibam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
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
10.85 8.1513 87.6 (1,1,-1)
13.07 6.7755 32.1 (1,0,0)
20.23 4.3902 82.2 (2,1,-1)
23.89 3.7246 32.1 (1,-1,1)
26.31 3.3877 49.3 (2,0,0)
29.91 2.9869 45.4 (3,2,-2)
30.43 2.9373 4.0 (2,2,-1)
32.97 2.7171 11.2 (3,3,-3)
36.59 2.4560 24.8 (0,2,0)
36.61 2.4548 7.7 (2,-1,1)
37.35 2.4076 7.6 (0,1,1)
39.40 2.2872 14.2 (3,3,-2)
39.92 2.2585 53.0 (3,0,0)
40.59 2.2228 21.4 (4,3,-3)
40.61 2.2216 100.0 (1,2,0)
40.74 2.2150 11.5 (3,2,-1)
41.12 2.1951 21.6 (4,2,-2)
41.47 2.1773 2.9 (1,3,-1)
41.88 2.1571 17.7 (2,0,1)
42.68 2.1185 53.2 (0,0,2)
44.17 2.0504 16.2 (1,1,1)
44.46 2.0378 20.0 (4,4,-4)
45.94 1.9755 20.7 (4,1,-1)
46.30 1.9609 3.4 (3,1,0)
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Energy Properties

Formation Energy/atom
-0.04767
eV/atom
Energy/atom
-18.35184
eV/atom
Energy above Hull
0.2901
eV/atom
Uncorrected Energy
-8.2762
eV/atom
Volume/atom
14.22
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.9218
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.018930
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.455
Element Family
Metalloid-Nonmetal
Solute Fraction
0.545
Interstitial Fraction
0.455

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0362
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6150
J/mol·K
Ω Parameter
0.4147
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.341%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1563
smaller = more stable mixing
VEC
4.909
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-44.826
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9432
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.300
Family
Si-rich Multi-Component
Matrix Element
Si · 0.455

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-505630
Reference Citation

The crystal structure and related material properties of Ta2Cr4Si5 were obtained from the Materials Project database (MP-ID: mp-505630, 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_Ta2Cr4Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.32474307
_cell_length_b   9.32474307
_cell_length_c   9.32474307
_cell_angle_alpha   147.93024990
_cell_angle_beta   132.91415126
_cell_angle_gamma   58.10905636
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Cr4Si5
_chemical_formula_sum   'Ta4 Cr8 Si10'
_cell_volume   312.79990719
_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
  Ta  Ta0  1  0.81009400  0.56009400  0.75000000  1.0
  Ta  Ta1  1  0.18990600  0.93990600  0.75000000  1.0
  Ta  Ta2  1  0.18990600  0.43990600  0.25000000  1.0
  Ta  Ta3  1  0.81009400  0.06009400  0.25000000  1.0
  Cr  Cr4  1  0.18905300  0.93930700  0.24974600  1.0
  Cr  Cr5  1  0.81094700  0.06069300  0.75025400  1.0
  Cr  Cr6  1  0.31043900  0.56069300  0.74974600  1.0
  Cr  Cr7  1  0.68956100  0.43930700  0.25025400  1.0
  Cr  Cr8  1  0.76621200  0.64357000  0.12264200  1.0
  Cr  Cr9  1  0.23378800  0.35643000  0.87735800  1.0
  Cr  Cr10  1  0.47907200  0.85643000  0.62264200  1.0
  Cr  Cr11  1  0.52092800  0.14357000  0.37735800  1.0
  Si  Si12  1  0.50000000  0.25000000  0.75000000  1.0
  Si  Si13  1  0.50000000  0.75000000  0.25000000  1.0
  Si  Si14  1  0.10607200  0.79692700  0.30914500  1.0
  Si  Si15  1  0.89392800  0.20307300  0.69085500  1.0
  Si  Si16  1  0.51221900  0.70307300  0.80914500  1.0
  Si  Si17  1  0.48778100  0.29692700  0.19085500  1.0
  Si  Si18  1  0.96934700  0.55989400  0.40945300  1.0
  Si  Si19  1  0.03065300  0.44010600  0.59054700  1.0
  Si  Si20  1  0.84955900  0.94010600  0.90945300  1.0
  Si  Si21  1  0.15044100  0.05989400  0.09054700  1.0
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