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BaSiC

Elasticity Data ELA

MP-ID: mp-1009828 · Space group: I4mm (#107)

Basic Information

Formula
BaSiC
MP-ID
mp-1009828
Elements
3
Sites
3
Density
3.1481
g/cm³
Volume
93.59
ų
Cell a
5.2618
Å
Cell b
5.2618
Å
Cell c
5.2618
Å
α Angle
125.26
°
β Angle
125.26
°
γ Angle
81.11
°
Space Group
I4mm
Point Group
4mm
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
21.47 4.1395 99.0 (1,0,0)
22.24 3.9977 53.9 (1,1,-1)
26.04 3.4212 100.0 (0,0,1)
34.51 2.5993 69.4 (1,1,0)
37.16 2.4192 37.7 (1,-1,1)
38.57 2.3344 43.8 (2,1,-1)
43.32 2.0887 33.7 (1,0,1)
43.74 2.0697 35.4 (2,0,0)
45.37 1.9989 5.3 (2,2,-2)
53.06 1.7259 13.4 (2,2,-1)
53.57 1.7106 12.6 (0,0,2)
54.64 1.6799 31.0 (2,1,0)
58.37 1.5810 7.1 (2,-1,1)
58.71 1.5727 14.8 (1,1,1)
60.04 1.5409 9.3 (3,1,-1)
60.51 1.5300 17.5 (1,-1,2)
61.03 1.5183 14.5 (3,2,-2)
65.30 1.4290 21.7 (2,0,1)
67.93 1.3798 8.1 (3,0,0)
70.69 1.3326 1.2 (3,3,-3)
71.26 1.3234 8.0 (1,0,2)
72.76 1.2997 5.4 (2,2,0)
73.66 1.2860 16.8 (3,2,-1)
76.76 1.2417 3.9 (3,3,-2)
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Energy Properties

Formation Energy/atom
0.58650
eV/atom
Energy/atom
-4.93859
eV/atom
Energy above Hull
0.8536
eV/atom
Uncorrected Energy
-4.9386
eV/atom
Volume/atom
31.20
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
0.322
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
24.222
GPa
GVRH
20.550
GPa
Young's Modulus E
48.059
GPa
Poisson Ratio ν
0.169
Pugh Ratio K/G
1.179
Vickers Hardness Est.
6.671
GPa
Ductility
Ductile
Anisotropy
1.295
Lame λ
10.522
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.2950
Homogeneous Poisson ν
0.1690
Debye Temperature
436.4
K
Sound Velocity
2,811.6
m/s
Homogeneity
0.1690

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1009828
Reference Citation

The crystal structure and related material properties of BaSiC were obtained from the Materials Project database (MP-ID: mp-1009828, 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_BaSiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26180856
_cell_length_b   5.26180856
_cell_length_c   5.26180856
_cell_angle_alpha   125.25636654
_cell_angle_beta   125.25636654
_cell_angle_gamma   81.11383292
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSiC
_chemical_formula_sum   'Ba1 Si1 C1'
_cell_volume   93.58578217
_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  0.98979200  0.98979200  0.00000000  1.0
  Si  Si1  1  0.41728000  0.41728000  0.00000000  1.0
  C  C2  1  0.63092700  0.63092700  0.00000000  1.0
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