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TaAlO4

Elasticity Data ELA

MP-ID: mp-760396 · Space group: I4_1md (#109)

Basic Information

Formula
TaAlO4
MP-ID
mp-760396
Elements
3
Sites
12
Density
7.0821
g/cm³
Volume
127.52
ų
Cell a
5.5019
Å
Cell b
5.5019
Å
Cell c
5.5019
Å
α Angle
107.10
°
β Angle
107.10
°
γ Angle
114.32
°
Space Group
I4_1md
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
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
20.15 4.4074 98.1 (1,0,-1)
27.28 3.2687 100.0 (1,-1,1)
34.15 2.6254 56.6 (2,-1,-1)
35.82 2.5069 72.8 (1,1,-2)
38.97 2.3113 20.5 (2,-2,0)
40.95 2.2037 4.7 (2,0,-2)
43.79 2.0673 1.6 (2,-2,1)
44.25 2.0469 14.0 (2,-1,-2)
47.79 1.9030 11.7 (2,1,-2)
52.77 1.7348 17.4 (3,-2,-1)
53.96 1.6993 64.5 (3,-1,-2)
55.91 1.6446 14.2 (2,1,-3)
56.29 1.6343 16.9 (2,-2,2)
60.41 1.5324 10.8 (3,-2,-2)
62.23 1.4919 7.0 (2,2,-2)
63.30 1.4691 4.8 (3,0,-3)
63.66 1.4618 15.0 (3,-3,1)
68.54 1.3691 19.8 (4,-2,-1)
69.22 1.3572 14.0 (3,1,-3)
70.24 1.3400 6.9 (4,-1,-2)
74.26 1.2772 9.1 (4,-3,-1)
75.91 1.2535 7.2 (2,2,-4)
76.89 1.2399 5.6 (4,-1,-3)
80.79 1.1896 5.0 (4,-3,-2)
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Energy Properties

Formation Energy/atom
-3.34502
eV/atom
Energy/atom
-9.24575
eV/atom
Energy above Hull
0.0663
eV/atom
Uncorrected Energy
-8.7878
eV/atom
Volume/atom
10.63
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
2.590
eV
Direct Gap
Yes
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

KVRH
215.809
GPa
GVRH
117.113
GPa
Young's Modulus E
297.521
GPa
Poisson Ratio ν
0.270
Pugh Ratio K/G
1.843
Vickers Hardness Est.
12.870
GPa
Ductility
Brittle
Anisotropy
0.779
Lame λ
137.734
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7790
Homogeneous Poisson ν
0.2700
Debye Temperature
670.0
K
Sound Velocity
4,525.5
m/s
Homogeneity
0.2700

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-760396
Reference Citation

The crystal structure and related material properties of TaAlO4 were obtained from the Materials Project database (MP-ID: mp-760396, database version v2026.09.28).

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_TaAlO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50194449
_cell_length_b   5.50194449
_cell_length_c   5.50194449
_cell_angle_alpha   107.10388662
_cell_angle_beta   107.10388662
_cell_angle_gamma   114.31730937
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlO4
_chemical_formula_sum   'Ta2 Al2 O8'
_cell_volume   127.51754341
_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  0.26173300  0.76173300  0.50000000  1.0
  Ta  Ta1  1  0.01173300  0.01173300  0.00000000  1.0
  Al  Al2  1  0.75138500  0.25138500  0.50000000  1.0
  Al  Al3  1  0.50138500  0.50138500  0.00000000  1.0
  O  O4  1  0.93386000  0.74025900  0.19360100  1.0
  O  O5  1  0.45275600  0.25318200  0.19957400  1.0
  O  O6  1  0.99025900  0.29665900  0.30639900  1.0
  O  O7  1  0.50318200  0.80360700  0.30042600  1.0
  O  O8  1  0.99025900  0.68386000  0.69360100  1.0
  O  O9  1  0.50318200  0.20275600  0.69957400  1.0
  O  O10  1  0.05360700  0.25318200  0.80042600  1.0
  O  O11  1  0.54665900  0.74025900  0.80639900  1.0
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