Basic Information
Formula
SrMg6Sb
MP-ID
mp-1016353
Elements
3
Sites
16
Density
2.8174
g/cm³
Volume
418.71
ų
Cell a
5.4300
Å
Cell b
6.4509
Å
Cell c
11.9534
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 |
|---|---|---|---|
| 14.82 | 5.9767 | 44.8 | (0,0,2) |
| 15.61 | 5.6770 | 5.1 | (0,1,1) |
| 16.32 | 5.4300 | 40.2 | (1,0,0) |
| 22.12 | 4.0190 | 43.9 | (1,0,2) |
| 22.66 | 3.9240 | 2.7 | (1,1,1) |
| 26.29 | 3.3900 | 1.4 | (0,1,3) |
| 27.66 | 3.2255 | 11.6 | (0,2,0) |
| 29.90 | 2.9883 | 19.6 | (0,0,4) |
| 31.10 | 2.8756 | 2.0 | (1,1,3) |
| 31.52 | 2.8385 | 34.5 | (0,2,2) |
| 32.28 | 2.7731 | 15.5 | (1,2,0) |
| 32.99 | 2.7150 | 39.2 | (2,0,0) |
| 34.25 | 2.6181 | 55.5 | (1,0,4) |
| 35.69 | 2.5155 | 100.0 | (1,2,2) |
| 36.34 | 2.4719 | 10.2 | (2,0,2) |
| 36.69 | 2.4493 | 1.2 | (2,1,1) |
| 41.18 | 2.1921 | 9.5 | (0,2,4) |
| 43.57 | 2.0771 | 6.8 | (2,2,0) |
| 43.68 | 2.0721 | 1.2 | (1,1,5) |
| 44.58 | 2.0327 | 10.2 | (1,2,4) |
| 45.12 | 2.0095 | 12.4 | (2,0,4) |
| 45.53 | 1.9922 | 2.9 | (0,0,6) |
| 46.27 | 1.9620 | 23.3 | (2,2,2) |
| 48.68 | 1.8703 | 5.0 | (1,0,6) |
Energy Properties
Formation Energy/atom
-0.08050
eV/atom
Energy/atom
-2.03103
eV/atom
Energy above Hull
0.2176
eV/atom
Uncorrected Energy
-2.0070
eV/atom
Volume/atom
26.17
ų
c/a Ratio
2.2014
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016353
Reference Citation
The crystal structure and related material properties of SrMg6Sb were obtained from the Materials Project database (MP-ID: mp-1016353, 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_SrMg6Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42995900
_cell_length_b 6.45093600
_cell_length_c 11.95336200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMg6Sb
_chemical_formula_sum 'Sr2 Mg12 Sb2'
_cell_volume 418.70616520
_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
Sr Sr0 1 0.50000000 0.50000000 0.67079900 1.0
Sr Sr1 1 0.50000000 0.00000000 0.17079900 1.0
Mg Mg2 1 0.50000000 0.74841000 0.91878500 1.0
Mg Mg3 1 0.50000000 0.25159000 0.91878500 1.0
Mg Mg4 1 0.00000000 0.24162400 0.57577700 1.0
Mg Mg5 1 0.00000000 0.75837600 0.57577700 1.0
Mg Mg6 1 0.00000000 0.50000000 0.84309700 1.0
Mg Mg7 1 0.00000000 0.00000000 0.83565400 1.0
Mg Mg8 1 0.50000000 0.24841000 0.41878500 1.0
Mg Mg9 1 0.50000000 0.75159000 0.41878500 1.0
Mg Mg10 1 0.00000000 0.74162400 0.07577700 1.0
Mg Mg11 1 0.00000000 0.25837600 0.07577700 1.0
Mg Mg12 1 0.00000000 0.00000000 0.34309700 1.0
Mg Mg13 1 0.00000000 0.50000000 0.33565400 1.0
Sb Sb14 1 0.50000000 0.00000000 0.66132100 1.0
Sb Sb15 1 0.50000000 0.50000000 0.16132100 1.0
