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TaAlO4

Elasticity Data ELA

MP-ID: mp-675172 · Space group: Cmmm (#65)

Basic Information

Formula
TaAlO4
MP-ID
mp-675172
Elements
3
Sites
6
Density
7.0831
g/cm³
Volume
63.75
ų
Cell a
4.5994
Å
Cell b
4.5994
Å
Cell c
3.0140
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.98
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.30 4.5988 100.0 (1,0,0)
27.19 3.2800 45.7 (1,-1,0)
27.67 3.2244 44.8 (1,1,0)
29.64 3.0140 18.5 (0,0,1)
35.62 2.5208 67.6 (1,0,1)
39.18 2.2994 18.6 (2,0,0)
40.65 2.2193 30.6 (1,-1,1)
40.99 2.2018 6.4 (1,1,1)
43.71 2.0709 7.7 (2,-1,0)
44.35 2.0427 19.4 (2,1,0)
49.88 1.8281 18.5 (2,0,1)
53.70 1.7068 29.5 (2,-1,1)
54.25 1.6909 29.8 (2,1,1)
56.08 1.6400 8.0 (2,-2,0)
57.13 1.6122 7.2 (2,2,0)
60.39 1.5329 5.3 (3,0,0)
61.54 1.5070 6.9 (0,0,2)
63.66 1.4618 7.1 (3,-1,0)
64.39 1.4469 6.4 (3,1,0)
64.71 1.4405 5.1 (2,-2,1)
65.14 1.4321 8.0 (1,0,2)
65.68 1.4216 2.9 (2,2,1)
68.52 1.3694 6.6 (1,-1,2)
68.70 1.3664 18.1 (3,0,1)
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Energy Properties

Formation Energy/atom
-3.33279
eV/atom
Energy/atom
-9.23351
eV/atom
Energy above Hull
0.0785
eV/atom
Uncorrected Energy
-8.7755
eV/atom
Volume/atom
10.63
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.820
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
208.145
GPa
GVRH
120.083
GPa
Young's Modulus E
302.145
GPa
Poisson Ratio ν
0.258
Pugh Ratio K/G
1.733
Vickers Hardness Est.
14.299
GPa
Ductility
Ductile
Anisotropy
1.504
Lame λ
128.090
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
1.5040
Homogeneous Poisson ν
0.2580
Debye Temperature
677.4
K
Sound Velocity
4,575.5
m/s
Homogeneity
0.2580

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675172
Reference Citation

The crystal structure and related material properties of TaAlO4 were obtained from the Materials Project database (MP-ID: mp-675172, 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_TaAlO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59943469
_cell_length_b   4.59943469
_cell_length_c   3.01394800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.98010126
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlO4
_chemical_formula_sum   'Ta1 Al1 O4'
_cell_volume   63.75013725
_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  0.50000000  1.0
  O  O2  1  0.69180200  0.69180200  0.00000000  1.0
  O  O3  1  0.79843700  0.20156300  0.50000000  1.0
  O  O4  1  0.20156300  0.79843700  0.50000000  1.0
  O  O5  1  0.30819800  0.30819800  0.00000000  1.0
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