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Ba2SiO4

Elasticity Data ELA

MP-ID: mp-17612 · Space group: Pnma (#62)

Basic Information

Formula
Ba2SiO4
MP-ID
mp-17612
Elements
3
Sites
28
Density
5.3767
g/cm³
Volume
453.06
ų
Cell a
5.8278
Å
Cell b
7.5594
Å
Cell c
10.2839
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
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
17.49 5.0703 9.6 (1,0,1)
20.89 4.2516 10.7 (0,1,2)
21.10 4.2108 25.9 (1,1,1)
25.10 3.5477 13.0 (0,2,1)
25.94 3.4347 90.1 (1,1,2)
28.14 3.1712 24.3 (1,2,0)
28.59 3.1220 23.6 (0,1,3)
29.33 3.0455 37.4 (0,2,2)
29.48 3.0304 98.3 (1,2,1)
30.25 2.9547 100.0 (1,0,3)
30.68 2.9139 80.8 (2,0,0)
33.19 2.6991 13.5 (1,2,2)
34.90 2.5710 6.8 (0,0,4)
35.35 2.5392 20.6 (0,2,3)
36.72 2.4474 42.2 (0,3,1)
36.93 2.4341 13.1 (0,1,4)
37.42 2.4036 25.6 (2,1,2)
39.03 2.3077 5.4 (2,2,0)
39.95 2.2565 4.2 (1,3,1)
40.04 2.2517 17.7 (2,2,1)
40.15 2.2460 15.9 (1,1,4)
42.43 2.1302 23.4 (2,1,3)
42.53 2.1258 4.3 (0,2,4)
42.87 2.1093 1.0 (1,3,2)
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Energy Properties

Formation Energy/atom
-3.36198
eV/atom
Energy/atom
-7.51271
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.4624
eV/atom
Volume/atom
16.18
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
4.632
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
71.162
GPa
GVRH
30.552
GPa
Young's Modulus E
80.181
GPa
Poisson Ratio ν
0.312
Pugh Ratio K/G
2.329
Vickers Hardness Est.
2.497
GPa
Ductility
Brittle
Anisotropy
1.152
Lame λ
50.794
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.143

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.1520
Homogeneous Poisson ν
0.3120
Debye Temperature
738.9
K
Sound Velocity
2,666.8
m/s
Homogeneity
0.3120

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-17612
Reference Citation

The crystal structure and related material properties of Ba2SiO4 were obtained from the Materials Project database (MP-ID: mp-17612, 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_Ba2SiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82781508
_cell_length_b   7.55940909
_cell_length_c   10.28390539
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SiO4
_chemical_formula_sum   'Ba8 Si4 O16'
_cell_volume   453.05578895
_cell_formula_units_Z   4
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  0.25000000  0.99187558  0.30634708  1.0
  Ba  Ba1  1  0.75000000  0.00812442  0.69365292  1.0
  Ba  Ba2  1  0.25000000  0.49187558  0.19365292  1.0
  Ba  Ba3  1  0.75000000  0.50812442  0.80634708  1.0
  Ba  Ba4  1  0.25000000  0.16021657  0.91488288  1.0
  Ba  Ba5  1  0.75000000  0.83978343  0.08511712  1.0
  Ba  Ba6  1  0.25000000  0.66021657  0.58511712  1.0
  Ba  Ba7  1  0.75000000  0.33978343  0.41488288  1.0
  Si  Si8  1  0.25000000  0.22834609  0.58005985  1.0
  Si  Si9  1  0.75000000  0.77165391  0.41994015  1.0
  Si  Si10  1  0.25000000  0.72834609  0.91994015  1.0
  Si  Si11  1  0.75000000  0.27165391  0.08005985  1.0
  O  O12  1  0.51984799  0.69349576  0.34907421  1.0
  O  O13  1  0.01984799  0.30650424  0.65092579  1.0
  O  O14  1  0.98015201  0.19349576  0.15092579  1.0
  O  O15  1  0.48015201  0.80650424  0.84907421  1.0
  O  O16  1  0.48015201  0.30650424  0.65092579  1.0
  O  O17  1  0.98015201  0.69349576  0.34907421  1.0
  O  O18  1  0.01984799  0.80650424  0.84907421  1.0
  O  O19  1  0.51984799  0.19349576  0.15092579  1.0
  O  O20  1  0.25000000  0.30726643  0.43034661  1.0
  O  O21  1  0.75000000  0.69273357  0.56965339  1.0
  O  O22  1  0.25000000  0.80726643  0.06965339  1.0
  O  O23  1  0.75000000  0.19273357  0.93034661  1.0
  O  O24  1  0.75000000  0.48734682  0.08385301  1.0
  O  O25  1  0.25000000  0.51265318  0.91614699  1.0
  O  O26  1  0.75000000  0.98734682  0.41614699  1.0
  O  O27  1  0.25000000  0.01265318  0.58385301  1.0
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