Basic Information
Formula
BaZnSi
MP-ID
mp-31147
Elements
3
Sites
6
Density
4.7192
g/cm³
Volume
162.44
ų
Cell a
4.3606
Å
Cell b
4.3606
Å
Cell c
9.8643
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 17.99 | 4.9322 | 1.4 | (0,0,0,2) |
| 23.56 | 3.7764 | 17.7 | (1,0,-1,0) |
| 25.25 | 3.5268 | 6.1 | (1,0,-1,1) |
| 29.80 | 2.9984 | 100.0 | (1,0,-1,2) |
| 36.22 | 2.4798 | 2.5 | (1,0,-1,3) |
| 36.43 | 2.4661 | 15.7 | (0,0,0,4) |
| 41.41 | 2.1803 | 21.8 | (1,1,-2,0) |
| 41.41 | 2.1803 | 10.9 | (2,-1,-1,0) |
| 43.85 | 2.0648 | 2.3 | (0,1,-1,4) |
| 43.85 | 2.0648 | 4.6 | (1,0,-1,4) |
| 48.19 | 1.8882 | 1.7 | (2,0,-2,0) |
| 51.85 | 1.7634 | 6.9 | (0,2,-2,2) |
| 51.85 | 1.7634 | 13.7 | (2,0,-2,2) |
| 56.32 | 1.6334 | 17.3 | (1,1,-2,4) |
| 56.32 | 1.6334 | 8.7 | (2,-1,-1,4) |
| 61.52 | 1.5074 | 4.1 | (0,1,-1,6) |
| 61.52 | 1.5074 | 8.2 | (1,0,-1,6) |
| 61.89 | 1.4992 | 1.7 | (2,0,-2,4) |
| 68.43 | 1.3711 | 11.9 | (2,1,-3,2) |
| 68.43 | 1.3711 | 6.0 | (3,-1,-2,2) |
| 75.53 | 1.2588 | 1.8 | (0,3,-3,0) |
| 75.53 | 1.2588 | 3.6 | (3,0,-3,0) |
| 76.89 | 1.2399 | 2.1 | (0,2,-2,6) |
| 76.89 | 1.2399 | 4.3 | (2,0,-2,6) |
Energy Properties
Formation Energy/atom
-0.35157
eV/atom
Energy/atom
-3.21958
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.1498
eV/atom
Volume/atom
27.07
ų
c/a Ratio
2.2621
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
KVRH
43.884
GPa
GVRH
31.194
GPa
Young's Modulus E
75.656
GPa
Poisson Ratio ν
0.213
Pugh Ratio K/G
1.407
Vickers Hardness Est.
7.038
GPa
Ductility
Ductile
Anisotropy
0.119
Lame λ
23.088
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.333
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1190
Homogeneous Poisson ν
0.2130
Debye Temperature
380.8
K
Sound Velocity
2,842.3
m/s
Homogeneity
0.2130
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31147
Reference Citation
The crystal structure and related material properties of BaZnSi were obtained from the Materials Project database (MP-ID: mp-31147, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_BaZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36061146
_cell_length_b 4.36061233
_cell_length_c 9.86430160
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999343
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZnSi
_chemical_formula_sum 'Ba2 Zn2 Si2'
_cell_volume 162.43958548
_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 0.50000000 1.0
Ba Ba1 1 -0.00000000 -0.00000000 -0.00000000 1.0
Zn Zn2 1 0.33333300 0.66666700 0.75000000 1.0
Zn Zn3 1 0.66666700 0.33333300 0.25000000 1.0
Si Si4 1 0.66666700 0.33333300 0.75000000 1.0
Si Si5 1 0.33333300 0.66666700 0.25000000 1.0
