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BaSi

Traditional Materials TRA

MP-ID: mp-1067235 · Space group: C2/m (#12)

Basic Information

Formula
BaSi
MP-ID
mp-1067235
Elements
2
Sites
4
Density
4.2862
g/cm³
Volume
128.17
ų
Cell a
4.1983
Å
Cell b
5.0290
Å
Cell c
6.5714
Å
α Angle
112.50
°
β Angle
89.15
°
γ Angle
89.97
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
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
19.10 4.6462 51.7 (0,1,-1)
19.10 4.6462 51.8 (0,1,0)
25.60 3.4792 100.0 (1,0,1)
26.00 3.4267 91.0 (1,0,-1)
28.31 3.1529 98.4 (0,1,-2)
28.31 3.1529 98.3 (0,1,1)
28.56 3.1251 66.1 (1,1,0)
28.58 3.1238 66.0 (1,-1,1)
28.74 3.1058 79.2 (1,1,-1)
28.76 3.1045 79.1 (1,-1,0)
29.43 3.0352 82.1 (0,0,2)
35.38 2.5368 34.6 (1,1,1)
35.39 2.5361 34.5 (1,-1,2)
35.71 2.5145 85.5 (0,2,-1)
35.83 2.5061 25.6 (1,1,-2)
35.84 2.5054 25.6 (1,-1,-1)
36.24 2.4788 11.8 (1,0,2)
36.82 2.4408 17.3 (1,0,-2)
41.29 2.1867 4.6 (0,1,-3)
41.29 2.1866 4.6 (0,1,2)
43.10 2.0989 49.3 (2,0,0)
44.45 2.0383 22.8 (1,2,0)
44.46 2.0376 22.7 (1,-2,2)
44.69 2.0276 21.2 (1,2,-2)
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Energy Properties

Formation Energy/atom
-0.38526
eV/atom
Energy/atom
-4.05741
eV/atom
Energy above Hull
0.0007
eV/atom
Uncorrected Energy
-4.0929
eV/atom
Volume/atom
32.04
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0015
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
Ba · 0.500

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1067235
Reference Citation

The crystal structure and related material properties of BaSi were obtained from the Materials Project database (MP-ID: mp-1067235, 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_BaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19828157
_cell_length_b   5.02903951
_cell_length_c   6.57141651
_cell_angle_alpha   112.49801427
_cell_angle_beta   89.14894188
_cell_angle_gamma   89.97380764
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSi
_chemical_formula_sum   'Ba2 Si2'
_cell_volume   128.16802072
_cell_formula_units_Z   2
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  0.74076200  0.63720400  0.27443600  1.0
  Ba  Ba1  1  0.25923500  0.36279100  0.72555200  1.0
  Si  Si2  1  0.75267500  0.94337500  0.88697500  1.0
  Si  Si3  1  0.24732800  0.05663000  0.11303800  1.0
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