Mg3Cd

传统材料 TRA

MP-ID: mp-1016237 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Mg3Cd

MP-ID

mp-1016237

Elements

Sites

Density

3.5683

g/cm³

Volume

86.24

Å³

Cell a

3.2062

Cell b

5.0284

Cell c

5.3494

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
16.57	5.3494	49.6	(0,0,1)
17.64	5.0284	42.7	(0,1,0)
24.29	3.6639	40.2	(0,1,1)
27.83	3.2062	14.5	(1,0,0)
32.56	2.7501	36.5	(1,0,1)
33.14	2.7034	18.4	(1,1,0)
33.50	2.6747	17.5	(0,0,2)
35.71	2.5142	34.9	(0,2,0)
37.27	2.4128	100.0	(1,1,1)
38.11	2.3614	46.1	(0,1,2)
39.61	2.2754	11.3	(0,2,1)
44.09	2.0539	8.0	(1,0,2)
45.87	1.9784	7.3	(1,2,0)
47.84	1.9014	13.0	(1,1,2)
49.10	1.8556	22.2	(1,2,1)
49.77	1.8319	11.0	(0,2,2)
51.23	1.7831	2.6	(0,0,3)
54.61	1.6806	4.2	(0,1,3)
54.77	1.6761	2.1	(0,3,0)
57.49	1.6031	8.3	(2,0,0)
57.63	1.5995	3.5	(0,3,1)
57.98	1.5906	6.9	(1,2,2)
59.30	1.5584	15.0	(1,0,3)
60.27	1.5356	3.1	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.02735

eV/atom

Energy/atom

-1.49020

eV/atom

Energy above Hull

0.0235

eV/atom

Uncorrected Energy

-8.2044

eV/atom

Volume/atom

21.56

Å³

c/a Ratio

1.6685

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 · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.791

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (2)

aaacfvpq aaaelwyg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016237

Reference Citation

The crystal structure and related material properties of Mg3Cd were obtained from the Materials Project database (MP-ID: mp-1016237, 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_Mg3Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.20617999
_cell_length_b   5.02838860
_cell_length_c   5.34942672
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Cd
_chemical_formula_sum   'Mg3 Cd1'
_cell_volume   86.24302380
_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  0.00000000  0.00000000  0.66925041  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.33042810  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.83323710  1.0
  Cd  Cd3  1  0.50000000  0.00000000  0.16708539  1.0

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