Basic Information
Formula
CaMg14Cu
MP-ID
mp-1028187
Elements
3
Sites
16
Density
2.0098
g/cm³
Volume
366.75
ų
Cell a
6.4290
Å
Cell b
6.3415
Å
Cell c
10.3408
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.55
°
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 |
|---|---|---|---|
| 8.55 | 10.3408 | 18.1 | (0,0,1) |
| 15.85 | 5.5926 | 4.9 | (1,0,0) |
| 16.07 | 5.5166 | 1.3 | (1,-1,0) |
| 16.07 | 5.5166 | 1.3 | (0,1,0) |
| 17.15 | 5.1704 | 4.1 | (0,0,2) |
| 18.03 | 4.9193 | 6.5 | (1,0,1) |
| 18.23 | 4.8673 | 3.4 | (1,-1,1) |
| 23.43 | 3.7965 | 3.4 | (1,0,2) |
| 25.85 | 3.4469 | 1.2 | (0,0,3) |
| 28.14 | 3.1708 | 1.2 | (1,-2,0) |
| 29.47 | 3.0315 | 2.4 | (1,-2,1) |
| 30.46 | 2.9344 | 2.3 | (1,0,3) |
| 30.58 | 2.9232 | 1.3 | (1,-1,3) |
| 32.01 | 2.7963 | 11.7 | (2,0,0) |
| 32.46 | 2.7583 | 27.2 | (2,-2,0) |
| 33.14 | 2.7030 | 1.6 | (1,-2,2) |
| 33.19 | 2.6994 | 1.3 | (2,0,1) |
| 33.63 | 2.6651 | 2.8 | (2,-2,1) |
| 34.70 | 2.5852 | 39.7 | (0,0,4) |
| 36.53 | 2.4596 | 54.6 | (2,0,2) |
| 36.94 | 2.4337 | 100.0 | (2,-2,2) |
| 38.29 | 2.3507 | 1.7 | (2,-1,3) |
| 38.36 | 2.3466 | 1.2 | (1,0,4) |
| 44.06 | 2.0554 | 1.3 | (3,-2,1) |
Energy Properties
Formation Energy/atom
0.04514
eV/atom
Energy/atom
-4.72082
eV/atom
Energy above Hull
0.0836
eV/atom
Uncorrected Energy
-1.7558
eV/atom
Volume/atom
22.92
ų
c/a Ratio
1.6085
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
N/A
Solute Fraction
0.125
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.807
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1028187
Reference Citation
The crystal structure and related material properties of CaMg14Cu were obtained from the Materials Project database (MP-ID: mp-1028187, 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_CaMg14Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42895339
_cell_length_b 6.34154041
_cell_length_c 10.34082771
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.55123806
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg14Cu
_chemical_formula_sum 'Ca1 Mg14 Cu1'
_cell_volume 366.74749522
_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
Ca Ca0 1 0.15597821 0.32798861 0.12500000 1.0
Mg Mg1 1 0.16822987 0.33411443 0.62500000 1.0
Mg Mg2 1 0.16395791 0.83197845 0.62500000 1.0
Mg Mg3 1 0.65229205 0.31355962 0.12500000 1.0
Mg Mg4 1 0.66518898 0.33577697 0.62500000 1.0
Mg Mg5 1 0.65229205 0.83873143 0.12500000 1.0
Mg Mg6 1 0.66518898 0.82941102 0.62500000 1.0
Mg Mg7 1 0.33562395 0.16073172 0.37659749 1.0
Mg Mg8 1 0.33562395 0.16073172 0.87340251 1.0
Mg Mg9 1 0.33562395 0.67489323 0.37659749 1.0
Mg Mg10 1 0.33562395 0.67489323 0.87340251 1.0
Mg Mg11 1 0.83134542 0.16567321 0.38561815 1.0
Mg Mg12 1 0.83134542 0.16567321 0.86438185 1.0
Mg Mg13 1 0.84676186 0.67338143 0.35620823 1.0
Mg Mg14 1 0.84676186 0.67338143 0.89379177 1.0
Cu Cu15 1 0.17816160 0.83908030 0.12500000 1.0
