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BaSi2

Elasticity Data ELA

MP-ID: mp-1477 · Space group: Pnma (#62)

Basic Information

Formula
BaSi2
MP-ID
mp-1477
Elements
2
Sites
24
Density
3.6028
g/cm³
Volume
713.48
ų
Cell a
6.7873
Å
Cell b
9.0269
Å
Cell c
11.6452
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
12.41 7.1344 1.6 (0,1,1)
15.11 5.8640 1.8 (1,0,1)
15.22 5.8226 1.7 (0,0,2)
18.04 4.9175 12.2 (1,1,1)
18.13 4.8930 5.6 (0,1,2)
21.11 4.2084 18.3 (0,2,1)
22.40 3.9691 95.7 (1,1,2)
23.67 3.7583 17.7 (1,2,0)
24.89 3.5767 100.0 (1,2,1)
24.96 3.5672 30.7 (0,2,2)
24.97 3.5660 17.4 (0,1,3)
26.26 3.3936 74.3 (2,0,0)
26.45 3.3696 81.0 (1,0,3)
28.26 3.1577 11.2 (1,2,2)
28.27 3.1568 3.3 (1,1,3)
30.37 2.9430 19.6 (0,2,3)
30.69 2.9133 51.0 (0,3,1)
30.71 2.9113 10.0 (0,0,4)
32.10 2.7886 33.2 (2,1,2)
32.31 2.7708 15.6 (0,1,4)
33.02 2.7124 8.3 (2,2,0)
33.18 2.7001 1.4 (1,2,3)
33.47 2.6771 1.5 (1,3,1)
33.93 2.6417 28.3 (2,2,1)
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Energy Properties

Formation Energy/atom
-0.31289
eV/atom
Energy/atom
-4.56943
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.0936
eV/atom
Volume/atom
29.73
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.774
eV
Direct Gap
No
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
31.472
GPa
GVRH
18.639
GPa
Young's Modulus E
46.698
GPa
Poisson Ratio ν
0.253
Pugh Ratio K/G
1.689
Vickers Hardness Est.
2.999
GPa
Ductility
Ductile
Anisotropy
0.240
Lame λ
19.046
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2400
Homogeneous Poisson ν
0.2530
Debye Temperature
366.5
K
Sound Velocity
2,526.0
m/s
Homogeneity
0.2530

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1477
Reference Citation

The crystal structure and related material properties of BaSi2 were obtained from the Materials Project database (MP-ID: mp-1477, 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_BaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78726579
_cell_length_b   9.02691849
_cell_length_c   11.64515377
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSi2
_chemical_formula_sum   'Ba8 Si16'
_cell_volume   713.47638813
_cell_formula_units_Z   8
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  0.34073544  0.40497926  1.0
  Ba  Ba1  1  0.75000000  0.65926456  0.59502074  1.0
  Ba  Ba2  1  0.25000000  0.84073544  0.09502074  1.0
  Ba  Ba3  1  0.75000000  0.15926456  0.90497926  1.0
  Ba  Ba4  1  0.25000000  0.51451081  0.80720257  1.0
  Ba  Ba5  1  0.75000000  0.48548919  0.19279743  1.0
  Ba  Ba6  1  0.25000000  0.01451081  0.69279743  1.0
  Ba  Ba7  1  0.75000000  0.98548919  0.30720257  1.0
  Si  Si8  1  0.92597242  0.30495896  0.64400901  1.0
  Si  Si9  1  0.42597242  0.69504104  0.35599099  1.0
  Si  Si10  1  0.57402758  0.80495896  0.85599099  1.0
  Si  Si11  1  0.07402758  0.19504104  0.14400901  1.0
  Si  Si12  1  0.07402758  0.69504104  0.35599099  1.0
  Si  Si13  1  0.57402758  0.30495896  0.64400901  1.0
  Si  Si14  1  0.42597242  0.19504104  0.14400901  1.0
  Si  Si15  1  0.92597242  0.80495896  0.85599099  1.0
  Si  Si16  1  0.75000000  0.80090233  0.03314357  1.0
  Si  Si17  1  0.25000000  0.19909767  0.96685643  1.0
  Si  Si18  1  0.75000000  0.30090233  0.46685643  1.0
  Si  Si19  1  0.25000000  0.69909767  0.53314357  1.0
  Si  Si20  1  0.75000000  0.58567040  0.91041523  1.0
  Si  Si21  1  0.25000000  0.41432960  0.08958477  1.0
  Si  Si22  1  0.75000000  0.08567040  0.58958477  1.0
  Si  Si23  1  0.25000000  0.91432960  0.41041523  1.0
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