Basic Information
Formula
BaZnSn
MP-ID
mp-31148
Elements
3
Sites
6
Density
5.5830
g/cm³
Volume
191.21
ų
Cell a
4.7002
Å
Cell b
4.7002
Å
Cell c
9.9942
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.75 | 4.9971 | 3.6 | (0,0,0,2) |
| 21.83 | 4.0705 | 2.3 | (1,0,-1,0) |
| 23.60 | 3.7698 | 5.3 | (1,0,-1,1) |
| 28.28 | 3.1560 | 100.0 | (1,0,-1,2) |
| 34.80 | 2.5781 | 2.1 | (1,0,-1,3) |
| 35.94 | 2.4986 | 17.9 | (0,0,0,4) |
| 38.30 | 2.3501 | 45.1 | (2,-1,-1,0) |
| 42.51 | 2.1267 | 2.5 | (2,-1,-1,2) |
| 45.48 | 1.9943 | 1.1 | (2,0,-2,1) |
| 48.28 | 1.8849 | 22.8 | (2,0,-2,2) |
| 53.53 | 1.7119 | 11.4 | (2,-1,-1,4) |
| 53.53 | 1.7119 | 22.7 | (1,1,-2,4) |
| 60.01 | 1.5416 | 11.9 | (1,0,-1,6) |
| 60.93 | 1.5206 | 1.0 | (3,-1,-2,1) |
| 63.24 | 1.4704 | 20.4 | (3,-1,-2,2) |
| 69.25 | 1.3568 | 7.9 | (3,0,-3,0) |
| 73.46 | 1.2890 | 6.6 | (2,0,-2,6) |
| 76.21 | 1.2493 | 2.0 | (0,0,0,8) |
| 80.56 | 1.1924 | 10.6 | (3,0,-3,4) |
| 82.00 | 1.1751 | 5.1 | (4,-2,-2,0) |
| 86.02 | 1.1302 | 9.0 | (3,-1,-2,6) |
| 88.67 | 1.1031 | 8.6 | (2,-1,-1,8) |
| 88.87 | 1.1012 | 8.4 | (4,-1,-3,2) |
Energy Properties
Formation Energy/atom
-0.52570
eV/atom
Energy/atom
-2.92180
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.6497
eV/atom
Volume/atom
31.87
ų
c/a Ratio
2.1263
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
34.655
GPa
GVRH
25.518
GPa
Young's Modulus E
61.467
GPa
Poisson Ratio ν
0.204
Pugh Ratio K/G
1.358
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.285
Lame λ
17.643
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Ba-rich Multi-Component
Matrix Element
Ba · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31148
Reference Citation
The crystal structure and related material properties of BaZnSn were obtained from the Materials Project database (MP-ID: mp-31148, 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_BaZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70023761
_cell_length_b 4.70023758
_cell_length_c 9.99420798
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000026
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZnSn
_chemical_formula_sum 'Ba2 Zn2 Sn2'
_cell_volume 191.21353811
_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 0.66666700 0.33333300 0.25000000 1.0
Zn Zn3 1 0.33333300 0.66666700 0.75000000 1.0
Sn Sn4 1 0.33333300 0.66666700 0.25000000 1.0
Sn Sn5 1 0.66666700 0.33333300 0.75000000 1.0
