Basic Information
Formula
Mg6CdMo
MP-ID
mp-1016641
Elements
3
Sites
16
Density
3.6007
g/cm³
Volume
326.67
ų
Cell a
4.9011
Å
Cell b
6.2043
Å
Cell c
10.7432
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 |
|---|---|---|---|
| 16.50 | 5.3716 | 52.5 | (0,0,2) |
| 18.10 | 4.9011 | 40.1 | (1,0,0) |
| 24.59 | 3.6209 | 1.4 | (1,1,1) |
| 24.59 | 3.6205 | 36.6 | (1,0,2) |
| 28.78 | 3.1021 | 13.2 | (0,2,0) |
| 33.35 | 2.6863 | 36.7 | (0,2,2) |
| 33.36 | 2.6858 | 18.0 | (0,0,4) |
| 34.21 | 2.6212 | 16.5 | (1,2,0) |
| 36.67 | 2.4505 | 35.5 | (2,0,0) |
| 38.20 | 2.3557 | 100.0 | (1,2,2) |
| 38.21 | 2.3553 | 50.5 | (1,0,4) |
| 40.46 | 2.2295 | 10.9 | (2,0,2) |
| 44.63 | 2.0305 | 6.8 | (0,2,4) |
| 47.27 | 1.9229 | 6.5 | (2,2,0) |
| 48.53 | 1.8759 | 13.4 | (1,2,4) |
| 50.41 | 1.8104 | 21.9 | (2,2,2) |
| 50.41 | 1.8103 | 10.7 | (2,0,4) |
| 51.01 | 1.7905 | 2.6 | (0,0,6) |
| 54.57 | 1.6818 | 4.2 | (1,0,6) |
| 56.31 | 1.6337 | 1.9 | (3,0,0) |
| 59.08 | 1.5635 | 5.7 | (2,2,4) |
| 59.11 | 1.5630 | 3.0 | (3,0,2) |
| 59.61 | 1.5511 | 8.0 | (0,4,0) |
| 59.62 | 1.5508 | 16.0 | (0,2,6) |
Energy Properties
Formation Energy/atom
0.20257
eV/atom
Energy/atom
-2.49599
eV/atom
Energy above Hull
0.2280
eV/atom
Uncorrected Energy
-2.4960
eV/atom
Volume/atom
20.42
ų
c/a Ratio
2.1920
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-1016641
Reference Citation
The crystal structure and related material properties of Mg6CdMo were obtained from the Materials Project database (MP-ID: mp-1016641, 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_Mg6CdMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90107900
_cell_length_b 6.20427700
_cell_length_c 10.74315100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CdMo
_chemical_formula_sum 'Mg12 Cd2 Mo2'
_cell_volume 326.67399393
_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
Mg Mg0 1 0.50000000 0.25248300 0.08278300 1.0
Mg Mg1 1 0.50000000 0.74751700 0.08278300 1.0
Mg Mg2 1 0.00000000 0.23774200 0.91280100 1.0
Mg Mg3 1 0.00000000 0.76225800 0.91280100 1.0
Mg Mg4 1 0.00000000 0.50000000 0.17526400 1.0
Mg Mg5 1 0.00000000 0.50000000 0.66736000 1.0
Mg Mg6 1 0.50000000 0.75248300 0.58278300 1.0
Mg Mg7 1 0.50000000 0.24751700 0.58278300 1.0
Mg Mg8 1 0.00000000 0.73774200 0.41280100 1.0
Mg Mg9 1 0.00000000 0.26225800 0.41280100 1.0
Mg Mg10 1 0.00000000 0.00000000 0.67526400 1.0
Mg Mg11 1 0.00000000 0.00000000 0.16736000 1.0
Cd Cd12 1 0.50000000 0.50000000 0.83376900 1.0
Cd Cd13 1 0.50000000 0.00000000 0.33376900 1.0
Mo Mo14 1 0.50000000 0.50000000 0.33244200 1.0
Mo Mo15 1 0.50000000 0.00000000 0.83244200 1.0
