Basic Information
Formula
BaSrMg6
MP-ID
mp-1016343
Elements
3
Sites
16
Density
2.4971
g/cm³
Volume
493.12
ų
Cell a
5.5143
Å
Cell b
7.2325
Å
Cell c
12.3645
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
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 |
|---|---|---|---|
| 14.19 | 6.2429 | 58.0 | (0,1,1) |
| 14.33 | 6.1823 | 7.1 | (0,0,2) |
| 16.07 | 5.5143 | 2.3 | (1,0,0) |
| 21.50 | 4.1329 | 31.1 | (1,1,1) |
| 21.59 | 4.1151 | 32.2 | (1,0,2) |
| 24.62 | 3.6163 | 13.1 | (0,2,0) |
| 24.86 | 3.5809 | 2.8 | (0,1,3) |
| 28.60 | 3.1215 | 15.8 | (0,2,2) |
| 28.88 | 3.0911 | 19.0 | (0,0,4) |
| 29.54 | 3.0240 | 1.0 | (1,2,0) |
| 29.75 | 3.0032 | 30.2 | (1,1,3) |
| 32.47 | 2.7571 | 31.7 | (2,0,0) |
| 32.97 | 2.7164 | 100.0 | (1,2,2) |
| 33.23 | 2.6964 | 33.3 | (1,0,4) |
| 35.60 | 2.5221 | 12.7 | (2,1,1) |
| 35.66 | 2.5181 | 1.6 | (2,0,2) |
| 38.03 | 2.3663 | 6.9 | (0,3,1) |
| 38.31 | 2.3497 | 5.6 | (0,2,4) |
| 38.47 | 2.3399 | 8.6 | (0,1,5) |
| 41.17 | 2.1926 | 6.7 | (2,2,0) |
| 41.33 | 2.1846 | 1.4 | (2,1,3) |
| 41.53 | 2.1745 | 3.0 | (1,3,1) |
| 41.79 | 2.1616 | 5.4 | (1,2,4) |
| 43.49 | 2.0810 | 1.3 | (0,3,3) |
Energy Properties
Formation Energy/atom
0.12562
eV/atom
Energy/atom
-1.54866
eV/atom
Energy above Hull
0.1852
eV/atom
Uncorrected Energy
-1.5487
eV/atom
Volume/atom
30.82
ų
c/a Ratio
2.2423
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0107
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.625
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016343
Reference Citation
The crystal structure and related material properties of BaSrMg6 were obtained from the Materials Project database (MP-ID: mp-1016343, 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_BaSrMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51425300
_cell_length_b 7.23252800
_cell_length_c 12.36449700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrMg6
_chemical_formula_sum 'Ba2 Sr2 Mg12'
_cell_volume 493.12073608
_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 0.50000000 0.50000000 0.15529300 1.0
Ba Ba1 1 0.50000000 0.00000000 0.65529300 1.0
Sr Sr2 1 0.00000000 0.50000000 0.34599400 1.0
Sr Sr3 1 0.00000000 0.00000000 0.84599400 1.0
Mg Mg4 1 0.00000000 0.23163600 0.08526800 1.0
Mg Mg5 1 0.00000000 0.76836400 0.08526800 1.0
Mg Mg6 1 0.00000000 0.50000000 0.83598600 1.0
Mg Mg7 1 0.50000000 0.25791800 0.91536900 1.0
Mg Mg8 1 0.50000000 0.74208200 0.91536900 1.0
Mg Mg9 1 0.50000000 0.50000000 0.66145400 1.0
Mg Mg10 1 0.00000000 0.73163600 0.58526800 1.0
Mg Mg11 1 0.00000000 0.26836400 0.58526800 1.0
Mg Mg12 1 0.00000000 0.00000000 0.33598600 1.0
Mg Mg13 1 0.50000000 0.75791800 0.41536900 1.0
Mg Mg14 1 0.50000000 0.24208200 0.41536900 1.0
Mg Mg15 1 0.50000000 0.00000000 0.16145400 1.0
