BaSr3O4
Elasticity Data ELAMP-ID: mp-984729 · Space group: Pm-3m (#221)
Basic Information
Formula
BaSr3O4
MP-ID
mp-984729
Elements
3
Sites
8
Density
5.0971
g/cm³
Volume
151.22
ų
Cell a
5.3277
Å
Cell b
5.3277
Å
Cell c
5.3277
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.64 | 5.3277 | 4.8 | (1,0,0) |
| 23.62 | 3.7673 | 4.3 | (1,1,0) |
| 29.03 | 3.0760 | 97.6 | (1,1,1) |
| 33.64 | 2.6639 | 100.0 | (2,0,0) |
| 37.76 | 2.3826 | 2.5 | (2,1,0) |
| 41.52 | 2.1750 | 1.9 | (2,1,1) |
| 48.32 | 1.8836 | 68.5 | (2,2,0) |
| 51.46 | 1.7759 | 1.3 | (3,0,0) |
| 57.36 | 1.6064 | 46.0 | (3,1,1) |
| 60.17 | 1.5380 | 23.0 | (2,2,2) |
| 65.56 | 1.4239 | 1.0 | (3,2,1) |
| 70.73 | 1.3319 | 10.5 | (4,0,0) |
| 78.21 | 1.2223 | 19.8 | (3,3,1) |
| 80.65 | 1.1913 | 29.1 | (4,2,0) |
Energy Properties
Formation Energy/atom
-2.96837
eV/atom
Energy/atom
-6.31689
eV/atom
Energy above Hull
0.0443
eV/atom
Uncorrected Energy
-5.9734
eV/atom
Volume/atom
18.90
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
2.520
eV
Direct Gap
Yes
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
79.071
GPa
GVRH
49.114
GPa
Young's Modulus E
122.068
GPa
Poisson Ratio ν
0.243
Pugh Ratio K/G
1.610
Vickers Hardness Est.
8.179
GPa
Ductility
Ductile
Anisotropy
0.007
Lame λ
46.328
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0070
Homogeneous Poisson ν
0.2430
Homogeneity
0.2430
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984729
Reference Citation
The crystal structure and related material properties of BaSr3O4 were obtained from the Materials Project database (MP-ID: mp-984729, 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_BaSr3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32769500
_cell_length_b 5.32769500
_cell_length_c 5.32769500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3O4
_chemical_formula_sum 'Ba1 Sr3 O4'
_cell_volume 151.22307440
_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 0.50000000 0.50000000 0.50000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr2 1 0.00000000 0.50000000 0.00000000 1.0
Sr Sr3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
O O5 1 0.50000000 0.00000000 0.50000000 1.0
O O6 1 0.50000000 0.50000000 0.00000000 1.0
O O7 1 0.00000000 0.00000000 0.00000000 1.0
