Basic Information
Formula
Ba4Si23
MP-ID
mp-640551
Elements
2
Sites
54
Density
3.5246
g/cm³
Volume
1,126.26
ų
Cell a
10.4043
Å
Cell b
10.4043
Å
Cell c
10.4043
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3n
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
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 |
|---|---|---|---|
| 17.04 | 5.2021 | 9.5 | (2,0,0) |
| 19.07 | 4.6529 | 26.6 | (2,1,0) |
| 20.91 | 4.2475 | 25.8 | (2,1,1) |
| 29.75 | 3.0035 | 25.0 | (2,2,2) |
| 30.99 | 2.8856 | 46.6 | (3,2,0) |
| 32.19 | 2.7807 | 100.0 | (3,2,1) |
| 34.48 | 2.6011 | 24.7 | (4,0,0) |
| 35.58 | 2.5234 | 4.7 | (4,1,0) |
| 36.64 | 2.4523 | 2.0 | (4,1,1) |
| 38.70 | 2.3265 | 12.4 | (4,2,0) |
| 39.70 | 2.2704 | 7.6 | (4,2,1) |
| 40.67 | 2.2182 | 3.7 | (3,3,2) |
| 47.03 | 1.9320 | 13.0 | (5,2,0) |
| 47.89 | 1.8996 | 9.1 | (5,2,1) |
| 49.56 | 1.8392 | 11.5 | (4,4,0) |
| 51.20 | 1.7843 | 11.6 | (5,3,0) |
| 52.00 | 1.7587 | 3.7 | (5,3,1) |
| 52.79 | 1.7341 | 17.0 | (4,4,2) |
| 53.58 | 1.7105 | 1.2 | (6,1,0) |
| 54.36 | 1.6878 | 39.8 | (6,1,1) |
| 55.89 | 1.6451 | 1.6 | (6,2,0) |
| 56.65 | 1.6249 | 1.5 | (6,2,1) |
| 58.88 | 1.5685 | 3.5 | (6,2,2) |
| 59.61 | 1.5510 | 10.5 | (6,3,0) |
Energy Properties
Formation Energy/atom
-0.05281
eV/atom
Energy/atom
-4.95867
eV/atom
Energy above Hull
0.0863
eV/atom
Uncorrected Energy
-5.0192
eV/atom
Volume/atom
20.86
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
74.091
GPa
GVRH
34.907
GPa
Young's Modulus E
90.507
GPa
Poisson Ratio ν
0.296
Pugh Ratio K/G
2.123
Vickers Hardness Est.
3.625
GPa
Ductility
Brittle
Anisotropy
0.147
Lame λ
50.820
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.852
Element Family
Metalloid-Nonmetal
Solute Fraction
0.148
Interstitial Fraction
0.852
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1470
Homogeneous Poisson ν
0.2960
Debye Temperature
466.4
K
Sound Velocity
3,513.6
m/s
Homogeneity
0.2960
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-640551
Reference Citation
The crystal structure and related material properties of Ba4Si23 were obtained from the Materials Project database (MP-ID: mp-640551, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Ba4Si23
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40428700
_cell_length_b 10.40428700
_cell_length_c 10.40428700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Si23
_chemical_formula_sum 'Ba8 Si46'
_cell_volume 1126.25561924
_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 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.25000000 0.50000000 0.00000000 1.0
Ba Ba2 1 0.00000000 0.25000000 0.50000000 1.0
Ba Ba3 1 0.50000000 0.00000000 0.75000000 1.0
Ba Ba4 1 0.50000000 0.00000000 0.25000000 1.0
Ba Ba5 1 0.75000000 0.50000000 0.00000000 1.0
Ba Ba6 1 0.50000000 0.50000000 0.50000000 1.0
Ba Ba7 1 0.00000000 0.75000000 0.50000000 1.0
Si Si8 1 0.18506100 0.81493900 0.18506100 1.0
Si Si9 1 0.81493900 0.18506100 0.18506100 1.0
Si Si10 1 0.19356700 0.50000000 0.62072700 1.0
Si Si11 1 0.50000000 0.37927300 0.80643300 1.0
Si Si12 1 0.37927300 0.19356700 0.50000000 1.0
Si Si13 1 0.68506100 0.31493900 0.31493900 1.0
Si Si14 1 0.00000000 0.69356700 0.87927300 1.0
Si Si15 1 0.80643300 0.50000000 0.62072700 1.0
Si Si16 1 0.18506100 0.18506100 0.81493900 1.0
Si Si17 1 0.69356700 0.87927300 0.00000000 1.0
Si Si18 1 0.80643300 0.50000000 0.37927300 1.0
Si Si19 1 0.00000000 0.30643300 0.12072700 1.0
Si Si20 1 0.00000000 0.50000000 0.25000000 1.0
Si Si21 1 0.69356700 0.12072700 0.00000000 1.0
Si Si22 1 0.68506100 0.68506100 0.31493900 1.0
Si Si23 1 0.50000000 0.62072700 0.19356700 1.0
Si Si24 1 0.30643300 0.87927300 0.00000000 1.0
Si Si25 1 0.12072700 0.00000000 0.30643300 1.0
Si Si26 1 0.30643300 0.12072700 0.00000000 1.0
Si Si27 1 0.81493900 0.81493900 0.81493900 1.0
Si Si28 1 0.31493900 0.68506100 0.31493900 1.0
Si Si29 1 0.18506100 0.81493900 0.81493900 1.0
Si Si30 1 0.68506100 0.31493900 0.68506100 1.0
Si Si31 1 0.31493900 0.31493900 0.31493900 1.0
Si Si32 1 0.50000000 0.62072700 0.80643300 1.0
Si Si33 1 0.87927300 0.00000000 0.30643300 1.0
Si Si34 1 0.00000000 0.69356700 0.12072700 1.0
Si Si35 1 0.81493900 0.81493900 0.18506100 1.0
Si Si36 1 0.87927300 0.00000000 0.69356700 1.0
Si Si37 1 0.50000000 0.75000000 0.00000000 1.0
Si Si38 1 0.68506100 0.68506100 0.68506100 1.0
Si Si39 1 0.31493900 0.31493900 0.68506100 1.0
Si Si40 1 0.62072700 0.19356700 0.50000000 1.0
Si Si41 1 0.25000000 0.00000000 0.50000000 1.0
Si Si42 1 0.62072700 0.80643300 0.50000000 1.0
Si Si43 1 0.37927300 0.80643300 0.50000000 1.0
Si Si44 1 0.19356700 0.50000000 0.37927300 1.0
Si Si45 1 0.81493900 0.18506100 0.81493900 1.0
Si Si46 1 0.00000000 0.30643300 0.87927300 1.0
Si Si47 1 0.12072700 0.00000000 0.69356700 1.0
Si Si48 1 0.00000000 0.50000000 0.75000000 1.0
Si Si49 1 0.31493900 0.68506100 0.68506100 1.0
Si Si50 1 0.50000000 0.37927300 0.19356700 1.0
Si Si51 1 0.75000000 0.00000000 0.50000000 1.0
Si Si52 1 0.50000000 0.25000000 0.00000000 1.0
Si Si53 1 0.18506100 0.18506100 0.18506100 1.0
