BaSi2
Traditional Materials TRAMP-ID: mp-1009827 · Space group: I4/mmm (#139)
Basic Information
Formula
BaSi2
MP-ID
mp-1009827
Elements
2
Sites
3
Density
3.0585
g/cm³
Volume
105.05
ų
Cell a
5.6180
Å
Cell b
5.6180
Å
Cell c
5.6180
Å
α Angle
128.71
°
β Angle
128.71
°
γ Angle
75.47
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.98 | 4.4429 | 46.1 | (1,1,-1) |
| 20.82 | 4.2657 | 71.3 | (1,0,0) |
| 25.91 | 3.4384 | 100.0 | (0,0,1) |
| 32.94 | 2.7192 | 52.6 | (1,1,0) |
| 35.49 | 2.5296 | 69.0 | (2,1,-1) |
| 36.97 | 2.4313 | 38.1 | (1,-1,1) |
| 40.61 | 2.2214 | 2.3 | (2,2,-2) |
| 42.38 | 2.1329 | 25.9 | (2,0,0) |
| 42.81 | 2.1123 | 23.2 | (1,0,1) |
| 48.81 | 1.8659 | 5.5 | (2,2,-1) |
| 52.18 | 1.7529 | 44.7 | (2,1,0) |
| 53.28 | 1.7192 | 13.0 | (0,0,2) |
| 55.01 | 1.6692 | 20.5 | (3,2,-2) |
| 56.08 | 1.6400 | 3.6 | (3,1,-1) |
| 57.48 | 1.6034 | 10.5 | (1,1,1) |
| 57.82 | 1.5946 | 4.8 | (2,-1,1) |
| 60.18 | 1.5377 | 18.0 | (1,-1,2) |
| 62.74 | 1.4810 | 1.8 | (3,3,-3) |
| 64.08 | 1.4531 | 15.2 | (2,0,1) |
| 65.66 | 1.4219 | 11.3 | (3,0,0) |
| 68.14 | 1.3761 | 21.7 | (3,2,-1) |
| 69.05 | 1.3602 | 5.4 | (3,3,-2) |
| 69.09 | 1.3596 | 2.0 | (2,2,0) |
| 70.64 | 1.3334 | 5.4 | (1,0,2) |
Energy Properties
Formation Energy/atom
0.16620
eV/atom
Energy/atom
-4.09034
eV/atom
Energy above Hull
0.4791
eV/atom
Uncorrected Energy
-4.1377
eV/atom
Volume/atom
35.02
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
18.406
GPa
GVRH
-6.172
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-2.982
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-7.414
Lame λ
22.521
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.423
Family
Binary Alloy
Matrix Element
Si · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009827
Reference Citation
The crystal structure and related material properties of BaSi2 were obtained from the Materials Project database (MP-ID: mp-1009827, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_BaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61799675
_cell_length_b 5.61799675
_cell_length_c 5.61799675
_cell_angle_alpha 128.71212228
_cell_angle_beta 128.71212228
_cell_angle_gamma 75.47422419
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSi2
_chemical_formula_sum 'Ba1 Si2'
_cell_volume 105.05454734
_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 0.00000000 0.00000000 0.00000000 1.0
Si Si1 1 0.62189900 0.62189900 0.00000000 1.0
Si Si2 1 0.37810100 0.37810100 0.00000000 1.0
