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HEAS Data Platform · Materials Science Database

Ba3In2O5F2

Elasticity Data ELA

MP-ID: mp-21445 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba3In2O5F2
MP-ID
mp-21445
Elements
4
Sites
12
Density
6.0263
g/cm³
Volume
209.31
ų
Cell a
4.2487
Å
Cell b
4.2487
Å
Cell c
11.9783
Å
α Angle
100.22
°
β Angle
100.22
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
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
7.62 11.5955 10.9 (0,0,1)
15.28 5.7977 7.0 (0,0,2)
23.01 3.8652 2.7 (0,0,3)
23.90 3.7234 4.1 (1,0,-2)
28.49 3.1329 100.0 (1,0,-3)
29.74 3.0043 70.8 (1,1,-1)
34.32 2.6126 27.8 (1,0,-4)
37.93 2.3720 9.4 (1,1,-4)
38.83 2.3191 9.7 (0,0,5)
40.96 2.2032 8.3 (1,0,-5)
42.56 2.1243 38.3 (2,0,-1)
43.38 2.0861 3.3 (1,1,-5)
45.47 1.9947 1.6 (2,0,-3)
47.02 1.9326 6.6 (0,0,6)
48.19 1.8885 1.6 (1,0,-6)
48.93 1.8617 1.6 (2,0,-4)
49.39 1.8451 1.2 (2,1,-3)
49.66 1.8358 10.1 (1,1,-6)
52.01 1.7582 37.9 (2,1,-4)
55.77 1.6482 13.3 (2,1,-5)
56.63 1.6253 14.9 (1,1,-7)
58.96 1.5665 10.3 (2,0,-6)
60.55 1.5293 4.9 (2,1,-6)
61.76 1.5021 11.9 (2,2,-2)
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Energy Properties

Formation Energy/atom
-2.83715
eV/atom
Energy/atom
-6.15751
eV/atom
Energy above Hull
0.0201
eV/atom
Uncorrected Energy
-5.7943
eV/atom
Volume/atom
17.44
ų
c/a Ratio
2.8193

Electronic Properties

Metallic
Non-metal
Band Gap
1.604
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
84.511
GPa
GVRH
35.548
GPa
Young's Modulus E
93.530
GPa
Poisson Ratio ν
0.316
Pugh Ratio K/G
2.377
Vickers Hardness Est.
2.864
GPa
Ductility
Brittle
Anisotropy
0.288
Lame λ
60.812
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.417
Element Family
Metalloid-Nonmetal
Solute Fraction
0.583
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2880
Homogeneous Poisson ν
0.3160
Debye Temperature
464.8
K
Sound Velocity
2,718.3
m/s
Homogeneity
0.3160

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-21445
Reference Citation

The crystal structure and related material properties of Ba3In2O5F2 were obtained from the Materials Project database (MP-ID: mp-21445, 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_Ba3In2O5F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24865400
_cell_length_b   4.24865400
_cell_length_c   11.97830853
_cell_angle_alpha   100.21531624
_cell_angle_beta   100.21531624
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3In2O5F2
_chemical_formula_sum   'Ba3 In2 O5 F2'
_cell_volume   209.31008283
_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  0.50000000  0.50000000  0.00000000  1.0
  Ba  Ba1  1  0.67615200  0.67615200  0.35230400  1.0
  Ba  Ba2  1  0.32384800  0.32384800  0.64769600  1.0
  In  In3  1  0.90892200  0.90892200  0.81784400  1.0
  In  In4  1  0.09107800  0.09107800  0.18215600  1.0
  O  O5  1  0.10369500  0.60369500  0.20739000  1.0
  O  O6  1  0.60369500  0.10369500  0.20739000  1.0
  O  O7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.89630500  0.39630500  0.79261000  1.0
  O  O9  1  0.39630500  0.89630500  0.79261000  1.0
  F  F10  1  0.20509400  0.20509400  0.41018800  1.0
  F  F11  1  0.79490600  0.79490600  0.58981200  1.0
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