Ba2Zn
Traditional Materials TRAMP-ID: mp-1018178 · Space group: I4/mmm (#139)
Basic Information
Formula
Ba2Zn
MP-ID
mp-1018178
Elements
2
Sites
3
Density
4.3032
g/cm³
Volume
131.23
ų
Cell a
4.1509
Å
Cell b
4.1509
Å
Cell c
8.1621
Å
α Angle
104.73
°
β Angle
104.73
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
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 |
|---|---|---|---|
| 11.62 | 7.6161 | 20.1 | (0,0,1) |
| 22.20 | 4.0049 | 50.4 | (1,0,-1) |
| 23.36 | 3.8081 | 31.8 | (0,0,2) |
| 27.76 | 3.2137 | 77.4 | (1,0,-2) |
| 27.76 | 3.2137 | 77.4 | (1,0,1) |
| 30.46 | 2.9351 | 100.0 | (1,-1,0) |
| 32.70 | 2.7388 | 5.2 | (1,1,-2) |
| 32.70 | 2.7388 | 1.7 | (1,1,0) |
| 35.36 | 2.5387 | 2.0 | (0,0,3) |
| 36.59 | 2.4560 | 34.4 | (1,0,-3) |
| 36.59 | 2.4560 | 34.4 | (1,0,2) |
| 38.73 | 2.3247 | 25.3 | (1,1,-3) |
| 38.73 | 2.3247 | 8.4 | (1,1,1) |
| 43.61 | 2.0755 | 36.8 | (2,0,-1) |
| 45.29 | 2.0024 | 1.4 | (2,0,-2) |
| 45.29 | 2.0024 | 1.4 | (2,0,0) |
| 47.16 | 1.9273 | 7.8 | (1,0,-4) |
| 47.34 | 1.9201 | 2.5 | (1,-1,3) |
| 47.77 | 1.9040 | 14.0 | (0,0,4) |
| 49.46 | 1.8427 | 11.7 | (2,1,-2) |
| 50.05 | 1.8224 | 16.1 | (2,0,-3) |
| 52.49 | 1.7435 | 38.6 | (2,1,-3) |
| 52.49 | 1.7435 | 12.9 | (2,1,0) |
| 57.34 | 1.6068 | 1.9 | (2,0,-4) |
Energy Properties
Formation Energy/atom
-0.14446
eV/atom
Energy/atom
-1.84369
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.7279
eV/atom
Volume/atom
43.74
ų
c/a Ratio
1.9664
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
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
Ba · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Ba · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018178
Reference Citation
The crystal structure and related material properties of Ba2Zn were obtained from the Materials Project database (MP-ID: mp-1018178, 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_Ba2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15089847
_cell_length_b 4.15089847
_cell_length_c 8.16212552
_cell_angle_alpha 104.73081745
_cell_angle_beta 104.73081745
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Zn
_chemical_formula_sum 'Ba2 Zn1'
_cell_volume 131.22545232
_cell_formula_units_Z 1
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 0.62597836 0.62597836 0.25195872 1.0
Ba Ba1 1 0.37402164 0.37402164 0.74804128 1.0
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1.0
