MgCd

传统材料 TRA

MP-ID: mp-1039471 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

MgCd

MP-ID

mp-1039471

Elements

Sites

Density

5.3449

g/cm³

Volume

127.42

Å³

Cell a

5.8076

Cell b

5.8076

Cell c

7.5275

α Angle

74.77

β Angle

74.77

γ Angle

31.45

Space Group

Point Group

Crystal System

Monoclinic

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
12.22	7.2417	5.6	(0,0,1)
16.48	5.3781	72.6	(1,1,0)
17.66	5.0235	18.2	(1,1,1)
23.14	3.8445	40.0	(1,1,-1)
24.59	3.6208	3.6	(0,0,2)
25.64	3.4749	38.0	(1,1,2)
29.57	3.0209	25.7	(1,0,0)
31.19	2.8672	12.2	(1,0,1)
32.19	2.7807	1.3	(2,2,1)
32.99	2.7150	52.0	(1,0,-1)
33.32	2.6890	1.6	(2,2,0)
33.39	2.6834	24.1	(1,1,-2)
35.75	2.5118	69.9	(2,2,2)
36.40	2.4682	6.7	(1,1,3)
37.25	2.4139	48.2	(0,0,3)
37.27	2.4123	100.0	(1,0,2)
37.83	2.3784	15.7	(2,1,1)
38.04	2.3654	88.4	(2,1,0)
38.77	2.3225	44.5	(2,2,-1)
40.32	2.2368	17.0	(1,0,-2)
41.68	2.1670	7.9	(2,1,2)
42.28	2.1377	3.0	(2,1,-1)
42.98	2.1044	1.7	(2,2,3)
45.18	2.0071	4.5	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.05074

eV/atom

Energy/atom

-1.34598

eV/atom

Energy above Hull

0.0439

eV/atom

Uncorrected Energy

-12.2023

eV/atom

Volume/atom

21.24

Å³

c/a Ratio

1.2961

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

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.680

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (1)

aaaeludr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1039471

Reference Citation

The crystal structure and related material properties of MgCd were obtained from the Materials Project database (MP-ID: mp-1039471, 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_MgCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80761770
_cell_length_b   5.80761770
_cell_length_c   7.52746522
_cell_angle_alpha   74.76862210
_cell_angle_beta   74.76862210
_cell_angle_gamma   31.44557832
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCd
_chemical_formula_sum   'Mg3 Cd3'
_cell_volume   127.42259887
_cell_formula_units_Z   3
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  0.01078836  0.01078836  0.99460183  1.0
  Mg  Mg1  1  0.38250785  0.38250785  0.72554848  1.0
  Mg  Mg2  1  0.33010744  0.33010744  0.33712463  1.0
  Cd  Cd3  1  0.66188609  0.66188609  0.66499706  1.0
  Cd  Cd4  1  0.05021139  0.05021139  0.38482947  1.0
  Cd  Cd5  1  0.73116587  0.73116587  0.05956553  1.0

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