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Ta2SiH

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203127 · Space group: I4/mcm (#140)

Basic Information

Formula
Ta2SiH
MP-ID
mp-3203127
Elements
3
Sites
8
Density
13.0392
g/cm³
Volume
99.58
ų
Cell a
5.0900
Å
Cell b
5.0900
Å
Cell c
5.0900
Å
α Angle
105.14
°
β Angle
105.14
°
γ Angle
118.53
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.30 4.3752 10.8 (1,-1,0)
28.86 3.0937 30.0 (1,-1,1)
34.48 2.6012 44.6 (1,1,-1)
36.79 2.4430 100.0 (1,0,-2)
36.79 2.4430 100.0 (2,-1,-1)
40.34 2.2359 14.3 (1,1,-2)
41.27 2.1876 7.6 (2,-2,0)
45.56 1.9910 25.7 (2,0,-2)
45.56 1.9910 8.6 (2,0,0)
46.41 1.9566 30.5 (2,-2,1)
54.83 1.6742 1.4 (3,-1,-1)
59.08 1.5637 12.2 (2,0,-3)
59.08 1.5637 4.1 (3,-1,0)
59.79 1.5469 3.6 (2,-2,2)
63.29 1.4694 5.2 (1,2,-3)
63.29 1.4694 36.6 (2,1,-3)
63.82 1.4584 15.6 (3,-3,0)
64.64 1.4419 40.6 (3,-2,1)
67.73 1.3836 3.2 (3,-3,1)
70.88 1.3295 6.3 (3,-1,-3)
70.88 1.3295 2.1 (3,-1,1)
72.70 1.3006 7.3 (2,2,-2)
74.61 1.2721 13.4 (1,1,-4)
74.61 1.2721 13.4 (4,-2,-1)
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Energy Properties

Formation Energy/atom
-0.48431
eV/atom
Energy/atom
-27.83744
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.8374
eV/atom
Volume/atom
12.45
ų
c/a Ratio
1.0000

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

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.250

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.7158
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.752%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2947
smaller = more stable mixing
VEC
3.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.469
Family
Interstitial Alloy
Matrix Element
Ta · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3203127
Reference Citation

The crystal structure and related material properties of Ta2SiH were obtained from the Materials Project database (MP-ID: mp-3203127, 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_Ta2SiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09002173
_cell_length_b   5.09002204
_cell_length_c   5.09002212
_cell_angle_alpha   105.13901811
_cell_angle_beta   105.13902088
_cell_angle_gamma   118.53373877
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2SiH
_chemical_formula_sum   'Ta4 Si2 H2'
_cell_volume   99.58481882
_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  0.16744591  0.66744591  0.83489282  1.0
  Ta  Ta1  1  0.83255409  0.33255409  0.16510718  1.0
  Ta  Ta2  1  0.33255409  0.16744591  0.50000000  1.0
  Ta  Ta3  1  0.66744591  0.83255409  0.50000000  1.0
  Si  Si4  1  0.25000000  0.25000000  0.00000000  1.0
  Si  Si5  1  0.75000000  0.75000000  0.00000000  1.0
  H  H6  1  0.75000000  0.25000000  0.50000000  1.0
  H  H7  1  0.25000000  0.75000000  0.50000000  1.0
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