Ba3Sr
Traditional Materials TRAMP-ID: mp-1183369 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ba3Sr
MP-ID
mp-1183369
Elements
2
Sites
8
Density
3.2080
g/cm³
Volume
517.21
ų
Cell a
9.0895
Å
Cell b
9.0895
Å
Cell c
7.2286
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
No
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 |
|---|---|---|---|
| 16.65 | 5.3243 | 2.7 | (1,0,-1,1) |
| 19.53 | 4.5447 | 1.0 | (2,-1,-1,0) |
| 22.59 | 3.9359 | 7.7 | (2,-2,0,0) |
| 22.59 | 3.9359 | 15.4 | (2,0,-2,0) |
| 24.63 | 3.6143 | 24.9 | (0,0,0,2) |
| 25.77 | 3.4567 | 100.0 | (2,0,-2,1) |
| 33.67 | 2.6621 | 16.6 | (2,0,-2,2) |
| 39.66 | 2.2724 | 21.0 | (4,-2,-2,0) |
| 44.07 | 2.0550 | 23.3 | (2,0,-2,3) |
| 46.13 | 1.9679 | 1.1 | (4,-4,0,0) |
| 46.13 | 1.9679 | 2.3 | (4,0,-4,0) |
| 47.25 | 1.9238 | 25.2 | (4,-2,-2,2) |
| 47.91 | 1.8988 | 18.1 | (4,0,-4,1) |
| 50.50 | 1.8072 | 3.5 | (0,0,0,4) |
| 52.98 | 1.7283 | 4.5 | (4,0,-4,2) |
| 55.99 | 1.6423 | 3.8 | (2,0,-2,4) |
| 60.77 | 1.5242 | 8.9 | (4,0,-4,3) |
| 62.43 | 1.4876 | 1.8 | (6,-2,-4,0) |
| 63.89 | 1.4571 | 15.3 | (6,-2,-4,1) |
| 66.06 | 1.4144 | 9.3 | (4,-2,-2,4) |
| 68.17 | 1.3757 | 4.2 | (6,-2,-4,2) |
| 69.23 | 1.3571 | 6.1 | (2,0,-2,5) |
| 70.79 | 1.3311 | 1.9 | (4,0,-4,4) |
| 71.98 | 1.3120 | 1.2 | (6,-6,0,0) |
Energy Properties
Formation Energy/atom
0.01666
eV/atom
Energy/atom
-1.84568
eV/atom
Energy above Hull
0.0178
eV/atom
Uncorrected Energy
-23.6611
eV/atom
Volume/atom
64.65
ų
c/a Ratio
0.7953
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.1719
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000330
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.629
Family
Binary Alloy
Matrix Element
Ba · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183369
Reference Citation
The crystal structure and related material properties of Ba3Sr were obtained from the Materials Project database (MP-ID: mp-1183369, 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_Ba3Sr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08946704
_cell_length_b 9.08946704
_cell_length_c 7.22862334
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000337
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sr
_chemical_formula_sum 'Ba6 Sr2'
_cell_volume 517.20540076
_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 0.16900164 0.33800328 0.25000000 1.0
Ba Ba1 1 0.66199672 0.83099836 0.25000000 1.0
Ba Ba2 1 0.16900164 0.83099836 0.25000000 1.0
Ba Ba3 1 0.83099836 0.66199672 0.75000000 1.0
Ba Ba4 1 0.33800328 0.16900164 0.75000000 1.0
Ba Ba5 1 0.83099836 0.16900164 0.75000000 1.0
Sr Sr6 1 0.33333300 0.66666700 0.75000000 1.0
Sr Sr7 1 0.66666700 0.33333300 0.25000000 1.0
