Mg7Cd

传统材料 TRA

MP-ID: mp-1016253 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg7Cd

MP-ID

mp-1016253

Elements

Sites

Density

2.6928

g/cm³

Volume

174.24

Å³

Cell a

6.3293

Cell b

6.3293

Cell c

5.0222

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.17	5.4813	46.5	(1,0,-1,0)
17.66	5.0222	12.7	(0,0,0,1)
24.03	3.7029	37.1	(1,0,-1,1)
28.20	3.1646	12.5	(2,-1,-1,0)
32.67	2.7407	29.9	(2,0,-2,0)
33.47	2.6774	5.3	(1,1,-2,1)
33.47	2.6774	10.7	(2,-1,-1,1)
35.76	2.5111	24.4	(0,0,0,2)
37.38	2.4058	100.0	(2,0,-2,1)
39.47	2.2830	10.1	(1,0,-1,2)
43.69	2.0717	2.5	(2,1,-3,0)
43.69	2.0717	5.0	(3,-1,-2,0)
46.15	1.9671	6.4	(2,-1,-1,2)
47.47	1.9152	11.8	(3,-1,-2,1)
49.21	1.8515	12.1	(2,0,-2,2)
49.21	1.8515	6.1	(2,-2,0,2)
49.91	1.8271	2.5	(3,0,-3,0)
53.36	1.7170	2.7	(3,0,-3,1)
53.36	1.7170	1.4	(3,-3,0,1)
57.57	1.6011	3.2	(1,0,-1,3)
57.69	1.5981	4.2	(3,-1,-2,2)
57.69	1.5981	2.1	(3,-2,-1,2)
58.31	1.5823	16.8	(4,-2,-2,0)
60.94	1.5202	1.8	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

0.00615

eV/atom

Energy/atom

-1.54051

eV/atom

Energy above Hull

0.0316

eV/atom

Uncorrected Energy

-6.1883

eV/atom

Volume/atom

21.78

Å³

c/a Ratio

0.7935

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

Score

0.761

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (2)

aaacfvrn aaaelwuo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016253

Reference Citation

The crystal structure and related material properties of Mg7Cd were obtained from the Materials Project database (MP-ID: mp-1016253, 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_Mg7Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32928283
_cell_length_b   6.32928283
_cell_length_c   5.02223904
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999652
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg7Cd
_chemical_formula_sum   'Mg7 Cd1'
_cell_volume   174.23565493
_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
  Mg  Mg0  1  0.99966553  0.49983276  0.50000000  1.0
  Mg  Mg1  1  0.50016724  0.49983276  0.50000000  1.0
  Mg  Mg2  1  0.50016724  0.00033447  0.50000000  1.0
  Mg  Mg3  1  0.16636623  0.33273445  -0.00000000  1.0
  Mg  Mg4  1  0.16636623  0.83363377  -0.00000000  1.0
  Mg  Mg5  1  0.66726555  0.83363377  0.00000000  1.0
  Mg  Mg6  1  0.66666700  0.33333300  -0.00000000  1.0
  Cd  Cd7  1  0.00000000  -0.00000000  0.50000000  1.0

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