BaZn13
Traditional Materials TRAMP-ID: mp-672225 · Space group: Fm-3c (#226)
Basic Information
Formula
BaZn13
MP-ID
mp-672225
Elements
2
Sites
28
Density
7.2058
g/cm³
Volume
455.19
ų
Cell a
8.6345
Å
Cell b
8.6345
Å
Cell c
8.6345
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3c
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 |
|---|---|---|---|
| 14.51 | 6.1055 | 7.9 | (1,0,1) |
| 14.51 | 6.1055 | 4.0 | (1,1,0) |
| 20.57 | 4.3172 | 1.9 | (2,1,1) |
| 25.27 | 3.5250 | 8.7 | (2,0,0) |
| 29.25 | 3.0528 | 6.6 | (2,0,2) |
| 29.25 | 3.0528 | 3.3 | (2,2,0) |
| 32.80 | 2.7305 | 74.8 | (2,1,-1) |
| 36.03 | 2.4926 | 99.2 | (3,0,1) |
| 36.03 | 2.4926 | 49.6 | (3,1,0) |
| 41.85 | 2.1586 | 2.0 | (4,2,2) |
| 43.86 | 2.0640 | 100.0 | (3,-1,1) |
| 43.86 | 2.0640 | 84.6 | (4,3,2) |
| 44.52 | 2.0352 | 45.2 | (3,0,-1) |
| 44.52 | 2.0352 | 1.6 | (1,0,-3) |
| 47.07 | 1.9307 | 21.6 | (3,-1,2) |
| 47.07 | 1.9307 | 10.8 | (4,3,1) |
| 51.88 | 1.7625 | 9.8 | (0,4,0) |
| 51.88 | 1.7625 | 9.8 | (4,0,0) |
| 54.16 | 1.6934 | 21.9 | (3,1,-2) |
| 56.39 | 1.6318 | 21.8 | (4,1,-1) |
| 60.67 | 1.5264 | 10.0 | (4,0,4) |
| 60.67 | 1.5264 | 5.0 | (4,4,0) |
| 62.75 | 1.4808 | 4.8 | (0,5,1) |
| 62.75 | 1.4808 | 18.5 | (5,1,0) |
Energy Properties
Formation Energy/atom
-0.17447
eV/atom
Energy/atom
-1.48130
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.3650
eV/atom
Volume/atom
16.26
ų
c/a Ratio
1.0000
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
Zn · 0.929
Element Family
N/A
Solute Fraction
0.071
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.763
Family
Zn-based Alloy
Matrix Element
Zn · 0.929
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-672225
Reference Citation
The crystal structure and related material properties of BaZn13 were obtained from the Materials Project database (MP-ID: mp-672225, 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_BaZn13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63448880
_cell_length_b 8.63448910
_cell_length_c 8.63448866
_cell_angle_alpha 59.99999778
_cell_angle_beta 59.99999661
_cell_angle_gamma 60.00000336
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZn13
_chemical_formula_sum 'Ba2 Zn26'
_cell_volume 455.19228660
_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 0.75000000 0.75000000 0.75000000 1.0
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn2 1 0.79823145 0.55896681 0.44103319 1.0
Zn Zn3 1 0.94103319 0.70176855 0.05896681 1.0
Zn Zn4 1 0.44103319 0.79823145 0.55896681 1.0
Zn Zn5 1 0.55896681 0.44103319 0.79823145 1.0
Zn Zn6 1 0.79823145 0.44103319 0.20176855 1.0
Zn Zn7 1 0.05896681 0.94103319 0.70176855 1.0
Zn Zn8 1 0.55896681 0.20176855 0.44103319 1.0
Zn Zn9 1 0.94103319 0.29823145 0.70176855 1.0
Zn Zn10 1 0.20176855 0.79823145 0.44103319 1.0
Zn Zn11 1 0.70176855 0.05896681 0.94103319 1.0
Zn Zn12 1 0.29823145 0.94103319 0.05896681 1.0
Zn Zn13 1 0.29823145 0.70176855 0.94103319 1.0
Zn Zn14 1 0.29823145 0.05896681 0.70176855 1.0
Zn Zn15 1 0.44103319 0.55896681 0.20176855 1.0
Zn Zn16 1 0.44103319 0.20176855 0.79823145 1.0
Zn Zn17 1 0.70176855 0.94103319 0.29823145 1.0
Zn Zn18 1 0.70176855 0.29823145 0.05896681 1.0
Zn Zn19 1 0.79823145 0.20176855 0.55896681 1.0
Zn Zn20 1 0.94103319 0.05896681 0.29823145 1.0
Zn Zn21 1 0.55896681 0.79823145 0.20176855 1.0
Zn Zn22 1 0.05896681 0.70176855 0.29823145 1.0
Zn Zn23 1 0.20176855 0.55896681 0.79823145 1.0
Zn Zn24 1 0.05896681 0.29823145 0.94103319 1.0
Zn Zn25 1 0.20176855 0.44103319 0.55896681 1.0
Zn Zn26 1 0.00000000 0.00000000 -0.00000000 1.0
Zn Zn27 1 0.50000000 0.50000000 0.50000000 1.0
