Basic Information
Formula
SrMg6Cu
MP-ID
mp-1022174
Elements
3
Sites
16
Density
2.4543
g/cm³
Volume
401.89
ų
Cell a
4.9856
Å
Cell b
6.1064
Å
Cell c
13.2007
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 |
|---|---|---|---|
| 13.41 | 6.6004 | 36.4 | (0,0,2) |
| 15.99 | 5.5422 | 17.9 | (0,1,1) |
| 17.79 | 4.9856 | 30.0 | (1,0,0) |
| 22.35 | 3.9782 | 23.0 | (1,0,2) |
| 24.01 | 3.7066 | 13.0 | (1,1,1) |
| 24.94 | 3.5699 | 24.2 | (0,1,3) |
| 27.02 | 3.3002 | 5.0 | (0,0,4) |
| 29.25 | 3.0532 | 9.3 | (0,2,0) |
| 30.81 | 2.9026 | 66.8 | (1,1,3) |
| 32.31 | 2.7711 | 33.1 | (0,2,2) |
| 32.54 | 2.7519 | 40.5 | (1,0,4) |
| 34.44 | 2.6038 | 12.0 | (1,2,0) |
| 36.03 | 2.4928 | 46.0 | (2,0,0) |
| 37.10 | 2.4233 | 33.8 | (0,1,5) |
| 37.12 | 2.4221 | 100.0 | (1,2,2) |
| 38.61 | 2.3320 | 5.7 | (2,0,2) |
| 39.64 | 2.2734 | 3.6 | (2,1,1) |
| 40.24 | 2.2412 | 1.1 | (0,2,4) |
| 41.02 | 2.2001 | 2.6 | (0,0,6) |
| 41.43 | 2.1795 | 18.2 | (1,1,5) |
| 44.31 | 2.0441 | 1.7 | (1,2,4) |
| 44.32 | 2.0438 | 10.2 | (2,1,3) |
| 45.07 | 2.0117 | 1.6 | (0,3,1) |
| 45.61 | 1.9891 | 2.3 | (2,0,4) |
Energy Properties
Formation Energy/atom
0.07456
eV/atom
Energy/atom
-6.30147
eV/atom
Energy above Hull
0.1499
eV/atom
Uncorrected Energy
-1.8609
eV/atom
Volume/atom
25.12
ų
c/a Ratio
2.6478
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0118
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
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
0.689
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-1022174
Reference Citation
The crystal structure and related material properties of SrMg6Cu were obtained from the Materials Project database (MP-ID: mp-1022174, 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_SrMg6Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98560900
_cell_length_b 6.10642200
_cell_length_c 13.20072900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMg6Cu
_chemical_formula_sum 'Sr2 Mg12 Cu2'
_cell_volume 401.88606259
_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 0.00000000 0.69965400 1.0
Sr Sr1 1 0.50000000 0.50000000 0.19965400 1.0
Mg Mg2 1 0.50000000 0.74263800 0.93903100 1.0
Mg Mg3 1 0.50000000 0.25736200 0.93903100 1.0
Mg Mg4 1 0.00000000 0.25754200 0.57580000 1.0
Mg Mg5 1 0.00000000 0.74245800 0.57580000 1.0
Mg Mg6 1 0.00000000 0.50000000 0.79915300 1.0
Mg Mg7 1 0.00000000 0.00000000 0.86681500 1.0
Mg Mg8 1 0.50000000 0.24263800 0.43903100 1.0
Mg Mg9 1 0.50000000 0.75736200 0.43903100 1.0
Mg Mg10 1 0.00000000 0.75754200 0.07580000 1.0
Mg Mg11 1 0.00000000 0.24245800 0.07580000 1.0
Mg Mg12 1 0.00000000 0.00000000 0.29915300 1.0
Mg Mg13 1 0.00000000 0.50000000 0.36681500 1.0
Cu Cu14 1 0.50000000 0.50000000 0.60471200 1.0
Cu Cu15 1 0.50000000 0.00000000 0.10471200 1.0
