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Ta2CuO6

Elasticity Data ELA

MP-ID: mp-2220557 · Space group: Imm2 (#44)

Basic Information

Formula
Ta2CuO6
MP-ID
mp-2220557
Elements
3
Sites
9
Density
7.7209
g/cm³
Volume
112.15
ų
Cell a
5.6994
Å
Cell b
5.3853
Å
Cell c
5.3887
Å
α Angle
58.47
°
β Angle
58.06
°
γ Angle
58.10
°
Space Group
Imm2
Point Group
mm2
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
19.58 4.5338 6.8 (1,0,0)
19.59 4.5325 6.7 (1,1,1)
20.64 4.3040 9.1 (0,0,1)
20.64 4.3030 9.1 (0,1,0)
22.99 3.8679 100.0 (1,0,1)
23.01 3.8644 100.0 (1,1,0)
23.79 3.7395 80.8 (0,1,1)
31.39 2.8497 69.5 (2,1,1)
33.33 2.6885 58.3 (1,-1,0)
33.33 2.6884 58.5 (1,1,2)
33.34 2.6878 58.3 (1,0,-1)
33.35 2.6868 58.4 (1,2,1)
34.08 2.6309 42.5 (0,1,-1)
37.85 2.3769 1.1 (2,0,1)
37.85 2.3767 1.1 (2,1,2)
37.88 2.3754 1.0 (2,1,0)
37.88 2.3749 1.1 (2,2,1)
39.45 2.2843 1.5 (1,-1,-1)
39.46 2.2838 1.4 (1,2,2)
39.59 2.2762 2.2 (1,0,2)
39.60 2.2761 2.1 (1,-1,1)
39.62 2.2750 2.1 (1,1,-1)
39.62 2.2745 2.2 (1,2,0)
39.76 2.2669 10.7 (2,0,0)
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Energy Properties

Formation Energy/atom
-2.71813
eV/atom
Energy/atom
-9.10933
eV/atom
Energy above Hull
0.0943
eV/atom
Uncorrected Energy
-8.6513
eV/atom
Volume/atom
12.46
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.301
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.9871
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.008800
μB/ų

Elastic Properties

KVRH
133.739
GPa
GVRH
76.212
GPa
Young's Modulus E
192.139
GPa
Poisson Ratio ν
0.261
Pugh Ratio K/G
1.755
Vickers Hardness Est.
10.070
GPa
Ductility
Brittle
Anisotropy
1.401
Lame λ
82.931
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
1.4010
Homogeneous Poisson ν
0.2610
Debye Temperature
479.8
K
Sound Velocity
3,492.3
m/s
Homogeneity
0.2610

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-2220557
Reference Citation

The crystal structure and related material properties of Ta2CuO6 were obtained from the Materials Project database (MP-ID: mp-2220557, 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_Ta2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69938430
_cell_length_b   5.38531953
_cell_length_c   5.38871089
_cell_angle_alpha   58.46884827
_cell_angle_beta   58.05778479
_cell_angle_gamma   58.09598535
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CuO6
_chemical_formula_sum   'Ta2 Cu1 O6'
_cell_volume   112.14539854
_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  0.00231600  0.00195600  0.99306400  1.0
  Ta  Ta1  1  0.49747600  0.50701900  0.49806500  1.0
  Cu  Cu2  1  0.75049200  0.83830500  0.66184800  1.0
  O  O3  1  0.16253700  0.77386300  0.34922000  1.0
  O  O4  1  0.33830500  0.15011000  0.72617100  1.0
  O  O5  1  0.75025300  0.39964900  0.10043700  1.0
  O  O6  1  0.24956100  0.64728700  0.85271700  1.0
  O  O7  1  0.70899300  0.78013500  0.34819200  1.0
  O  O8  1  0.79086800  0.15247500  0.72028800  1.0
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