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TaAl3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-869 · Space group: I4/mmm (#139)

Basic Information

Formula
TaAl3
MP-ID
mp-869
Elements
2
Sites
4
Density
6.9583
g/cm³
Volume
62.50
ų
Cell a
3.8342
Å
Cell b
3.8342
Å
Cell c
5.0422
Å
α Angle
112.35
°
β Angle
112.35
°
γ Angle
90.00
°
Space Group
I4/mmm
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
20.90 4.2513 40.0 (0,0,1)
25.48 3.4953 100.0 (1,0,0)
33.04 2.7112 13.0 (1,1,-1)
33.04 2.7112 13.0 (1,-1,0)
39.42 2.2859 95.0 (1,1,-2)
39.54 2.2791 8.1 (0,1,1)
39.54 2.2791 24.2 (1,0,-2)
42.53 2.1257 19.2 (0,0,2)
47.42 1.9171 28.0 (2,0,-1)
52.35 1.7476 7.3 (0,2,0)
52.35 1.7476 7.3 (2,0,-2)
54.60 1.6809 19.3 (2,1,-1)
54.60 1.6809 6.4 (2,-1,-1)
54.88 1.6728 12.7 (1,1,-3)
59.46 1.5545 10.0 (1,0,2)
63.40 1.4671 8.2 (1,2,0)
63.40 1.4671 8.2 (2,1,0)
65.57 1.4236 16.0 (0,2,1)
65.57 1.4236 5.3 (2,0,1)
65.91 1.4171 1.8 (0,0,3)
69.32 1.3556 4.5 (2,2,-2)
69.32 1.3556 4.5 (2,-2,0)
73.30 1.2915 1.4 (2,2,-3)
73.30 1.2915 2.7 (2,2,-1)
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Energy Properties

Formation Energy/atom
-0.37363
eV/atom
Energy/atom
-17.57066
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.5707
eV/atom
Volume/atom
15.62
ų
c/a Ratio
1.3151

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
132.414
GPa
GVRH
103.376
GPa
Young's Modulus E
246.088
GPa
Poisson Ratio ν
0.190
Pugh Ratio K/G
1.281
Vickers Hardness Est.
19.577
GPa
Ductility
Ductile
Anisotropy
0.169
Lame λ
63.497
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.886
Family
Al-based Alloy
Matrix Element
Al · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1690
Homogeneous Poisson ν
0.1900
Debye Temperature
506.1
K
Sound Velocity
4,250.8
m/s
Homogeneity
0.1900

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-869
Reference Citation

The crystal structure and related material properties of TaAl3 were obtained from the Materials Project database (MP-ID: mp-869, 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_TaAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83420145
_cell_length_b   3.83420199
_cell_length_c   5.04222874
_cell_angle_alpha   112.34663242
_cell_angle_beta   112.34663627
_cell_angle_gamma   89.99999299
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl3
_chemical_formula_sum   'Ta1 Al3'
_cell_volume   62.49873981
_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
  Ta  Ta0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Al  Al1  1  0.50000000  0.50000000  -0.00000000  1.0
  Al  Al2  1  0.25000000  0.75000000  0.50000000  1.0
  Al  Al3  1  0.75000000  0.25000000  0.50000000  1.0
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