Ba5Si3
Traditional Materials TRAMP-ID: mp-669320 · Space group: P4/ncc (#130)
Basic Information
Formula
Ba5Si3
MP-ID
mp-669320
Elements
2
Sites
32
Density
4.2163
g/cm³
Volume
1,214.44
ų
Cell a
8.5429
Å
Cell b
8.5429
Å
Cell c
16.6406
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/ncc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 10.63 | 8.3203 | 2.9 | (0,0,2) |
| 14.66 | 6.0407 | 1.6 | (1,1,0) |
| 18.15 | 4.8883 | 5.6 | (1,1,2) |
| 20.80 | 4.2714 | 12.6 | (2,0,0) |
| 21.36 | 4.1601 | 19.4 | (0,0,4) |
| 23.41 | 3.7999 | 21.3 | (2,0,2) |
| 23.79 | 3.7402 | 6.6 | (1,0,4) |
| 23.90 | 3.7236 | 46.8 | (2,1,1) |
| 25.66 | 3.4720 | 12.7 | (2,1,2) |
| 26.01 | 3.4262 | 13.7 | (1,1,4) |
| 28.37 | 3.1464 | 100.0 | (2,1,3) |
| 29.58 | 3.0204 | 28.2 | (2,2,0) |
| 29.98 | 2.9802 | 77.6 | (2,0,4) |
| 31.80 | 2.8139 | 2.5 | (2,1,4) |
| 32.28 | 2.7734 | 10.5 | (0,0,6) |
| 33.16 | 2.7015 | 38.0 | (3,1,0) |
| 33.25 | 2.6942 | 2.5 | (3,0,2) |
| 33.61 | 2.6666 | 4.1 | (3,1,1) |
| 33.99 | 2.6379 | 7.3 | (1,0,6) |
| 34.92 | 2.5694 | 2.5 | (3,1,2) |
| 35.78 | 2.5095 | 8.5 | (2,1,5) |
| 36.77 | 2.4441 | 1.2 | (2,2,4) |
| 37.01 | 2.4288 | 1.2 | (3,1,3) |
| 38.37 | 2.3457 | 6.7 | (3,2,1) |
Energy Properties
Formation Energy/atom
-0.30015
eV/atom
Energy/atom
-3.53400
eV/atom
Energy above Hull
0.0140
eV/atom
Uncorrected Energy
-20.2381
eV/atom
Volume/atom
37.95
ų
c/a Ratio
1.9479
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.5479
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000450
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.375
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.670
Family
Binary Alloy
Matrix Element
Ba · 0.625
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-669320
Reference Citation
The crystal structure and related material properties of Ba5Si3 were obtained from the Materials Project database (MP-ID: mp-669320, 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_Ba5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54285382
_cell_length_b 8.54285382
_cell_length_c 16.64057964
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba5Si3
_chemical_formula_sum 'Ba20 Si12'
_cell_volume 1214.43534946
_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 0.05269508 0.91932608 0.10951472 1.0
Ba Ba1 1 0.91932608 0.44730492 0.10951472 1.0
Ba Ba2 1 0.25000000 0.25000000 0.71930092 1.0
Ba Ba3 1 0.08067392 0.94730492 0.39048528 1.0
Ba Ba4 1 0.41932608 0.94730492 0.89048528 1.0
Ba Ba5 1 0.94730492 0.41932608 0.39048528 1.0
Ba Ba6 1 0.41932608 0.55269508 0.39048528 1.0
Ba Ba7 1 0.91932608 0.05269508 0.60951472 1.0
Ba Ba8 1 0.08067392 0.55269508 0.89048528 1.0
Ba Ba9 1 0.94730492 0.08067392 0.89048528 1.0
Ba Ba10 1 0.25000000 0.25000000 0.21930092 1.0
Ba Ba11 1 0.58067392 0.44730492 0.60951472 1.0
Ba Ba12 1 0.05269508 0.58067392 0.60951472 1.0
Ba Ba13 1 0.55269508 0.08067392 0.39048528 1.0
Ba Ba14 1 0.55269508 0.41932608 0.89048528 1.0
Ba Ba15 1 0.58067392 0.05269508 0.10951472 1.0
Ba Ba16 1 0.75000000 0.75000000 0.28069908 1.0
Ba Ba17 1 0.75000000 0.75000000 0.78069908 1.0
Ba Ba18 1 0.44730492 0.58067392 0.10951472 1.0
Ba Ba19 1 0.44730492 0.91932608 0.60951472 1.0
Si Si20 1 0.85126626 0.35126626 0.75000000 1.0
Si Si21 1 0.14873374 0.85126626 0.75000000 1.0
Si Si22 1 0.75000000 0.75000000 0.98967659 1.0
Si Si23 1 0.35126626 0.85126626 0.25000000 1.0
Si Si24 1 0.25000000 0.25000000 0.01032341 1.0
Si Si25 1 0.85126626 0.14873374 0.25000000 1.0
Si Si26 1 0.35126626 0.64873374 0.75000000 1.0
Si Si27 1 0.64873374 0.14873374 0.75000000 1.0
Si Si28 1 0.14873374 0.64873374 0.25000000 1.0
Si Si29 1 0.64873374 0.35126626 0.25000000 1.0
Si Si30 1 0.25000000 0.25000000 0.51032341 1.0
Si Si31 1 0.75000000 0.75000000 0.48967659 1.0
