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Ba2TaInO6

Elasticity Data ELA

MP-ID: mp-1079630 · Space group: Fm-3m (#225)

Basic Information

Formula
Ba2TaInO6
MP-ID
mp-1079630
Elements
4
Sites
10
Density
7.4684
g/cm³
Volume
148.17
ų
Cell a
5.9396
Å
Cell b
5.9396
Å
Cell c
5.9396
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
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 10)
2θd (Å)Ihkl
18.29 4.8497 3.7 (1,1,1)
21.15 4.2000 2.0 (1,1,0)
30.09 2.9698 100.0 (2,1,1)
35.44 2.5327 1.6 (2,2,1)
43.07 2.1000 28.8 (2,2,0)
53.44 1.7146 40.3 (3,3,2)
62.55 1.4849 18.0 (4,2,2)
70.96 1.3281 17.8 (4,3,1)
78.97 1.2124 6.0 (4,4,4)
86.75 1.1225 21.6 (5,4,3)
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Energy Properties

Formation Energy/atom
-3.07506
eV/atom
Energy/atom
-7.89024
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.4780
eV/atom
Volume/atom
14.82
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.946
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

KVRH
140.020
GPa
GVRH
78.541
GPa
Young's Modulus E
198.507
GPa
Poisson Ratio ν
0.264
Pugh Ratio K/G
1.783
Vickers Hardness Est.
10.058
GPa
Ductility
Brittle
Anisotropy
0.002
Lame λ
87.659
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0020
Homogeneous Poisson ν
0.2640
Debye Temperature
572.9
K
Sound Velocity
3,606.1
m/s
Homogeneity
0.2640

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079630
Reference Citation

The crystal structure and related material properties of Ba2TaInO6 were obtained from the Materials Project database (MP-ID: mp-1079630, 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_Ba2TaInO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93964039
_cell_length_b   5.93964039
_cell_length_c   5.93964039
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaInO6
_chemical_formula_sum   'Ba2 Ta1 In1 O6'
_cell_volume   148.17176644
_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
  Ba  Ba0  1  0.75000000  0.75000000  0.75000000  1.0
  Ba  Ba1  1  0.25000000  0.25000000  0.25000000  1.0
  Ta  Ta2  1  0.50000000  0.50000000  0.50000000  1.0
  In  In3  1  0.00000000  0.00000000  0.00000000  1.0
  O  O4  1  0.73918000  0.73918000  0.26082000  1.0
  O  O5  1  0.26082000  0.73918000  0.26082000  1.0
  O  O6  1  0.73918000  0.26082000  0.26082000  1.0
  O  O7  1  0.26082000  0.26082000  0.73918000  1.0
  O  O8  1  0.73918000  0.26082000  0.73918000  1.0
  O  O9  1  0.26082000  0.73918000  0.73918000  1.0
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