Ba2Si
Traditional Materials TRAMP-ID: mp-9905 · Space group: Pnma (#62)
Basic Information
Formula
Ba2Si
MP-ID
mp-9905
Elements
2
Sites
12
Density
4.2757
g/cm³
Volume
470.30
ų
Cell a
5.4252
Å
Cell b
8.5292
Å
Cell c
10.1637
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
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 |
|---|---|---|---|
| 18.54 | 4.7860 | 3.7 | (1,0,1) |
| 20.34 | 4.3657 | 16.3 | (0,1,2) |
| 20.83 | 4.2646 | 5.4 | (0,2,0) |
| 21.29 | 4.1738 | 17.4 | (1,1,1) |
| 22.61 | 3.9325 | 2.5 | (0,2,1) |
| 26.20 | 3.4012 | 100.0 | (1,1,2) |
| 26.59 | 3.3527 | 39.5 | (1,2,0) |
| 27.30 | 3.2668 | 12.8 | (0,2,2) |
| 28.02 | 3.1840 | 56.3 | (1,2,1) |
| 28.35 | 3.1486 | 22.2 | (0,1,3) |
| 31.12 | 2.8736 | 28.8 | (1,0,3) |
| 31.98 | 2.7986 | 4.0 | (1,2,2) |
| 32.71 | 2.7380 | 23.5 | (0,3,1) |
| 32.89 | 2.7232 | 1.4 | (1,1,3) |
| 33.02 | 2.7126 | 36.7 | (2,0,0) |
| 33.79 | 2.6527 | 13.7 | (0,2,3) |
| 35.32 | 2.5409 | 7.1 | (0,0,4) |
| 36.20 | 2.4812 | 8.6 | (0,3,2) |
| 36.77 | 2.4443 | 2.4 | (1,3,1) |
| 36.91 | 2.4352 | 2.2 | (0,1,4) |
| 37.75 | 2.3831 | 3.1 | (1,2,3) |
| 39.10 | 2.3040 | 6.4 | (2,1,2) |
| 39.37 | 2.2888 | 2.2 | (2,2,0) |
| 40.40 | 2.2329 | 1.1 | (2,2,1) |
Energy Properties
Formation Energy/atom
-0.29013
eV/atom
Energy/atom
-3.37789
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.9628
eV/atom
Volume/atom
39.19
ų
c/a Ratio
1.8734
Electronic Properties
Metallic
Metal
Band Gap
0
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
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.333
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Ba · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9905
Reference Citation
The crystal structure and related material properties of Ba2Si were obtained from the Materials Project database (MP-ID: mp-9905, 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_Ba2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42514614
_cell_length_b 8.52922761
_cell_length_c 10.16371008
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Si
_chemical_formula_sum 'Ba8 Si4'
_cell_volume 470.29830541
_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 0.75000000 0.47911895 0.32929468 1.0
Ba Ba1 1 0.25000000 0.52088105 0.67070532 1.0
Ba Ba2 1 0.75000000 0.97911895 0.17070532 1.0
Ba Ba3 1 0.25000000 0.02088105 0.82929468 1.0
Ba Ba4 1 0.25000000 0.14566890 0.41745112 1.0
Ba Ba5 1 0.75000000 0.85433110 0.58254888 1.0
Ba Ba6 1 0.25000000 0.64566890 0.08254888 1.0
Ba Ba7 1 0.75000000 0.35433110 0.91745112 1.0
Si Si8 1 0.25000000 0.74912053 0.39910882 1.0
Si Si9 1 0.75000000 0.25087947 0.60089118 1.0
Si Si10 1 0.25000000 0.24912053 0.10089218 1.0
Si Si11 1 0.75000000 0.75087947 0.89910882 1.0
