MgCd2

传统材料 TRA

MP-ID: mp-1039204 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

MgCd2

MP-ID

mp-1039204

Elements

Sites

Density

6.4785

g/cm³

Volume

127.71

Å³

Cell a

6.0530

Cell b

6.0530

Cell c

7.4931

α Angle

72.04

β Angle

72.04

γ Angle

29.39

Space Group

C2/m

Point Group

2/m

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
12.46	7.1021	47.4	(0,0,1)
15.97	5.5495	39.8	(1,1,0)
23.28	3.8216	31.9	(1,1,-1)
25.08	3.5511	1.4	(0,0,2)
25.10	3.5484	18.2	(1,1,2)
30.19	2.9600	3.3	(1,0,0)
30.63	2.9191	3.4	(2,2,1)
31.75	2.8186	22.2	(1,0,1)
32.26	2.7748	1.5	(2,2,0)
33.78	2.6533	56.8	(1,0,-1)
34.04	2.6341	16.1	(1,1,-2)
34.08	2.6309	93.8	(2,2,2)
36.20	2.4817	7.3	(1,1,3)
37.59	2.3929	20.3	(2,1,1)
37.88	2.3752	100.0	(1,0,2)
38.01	2.3674	57.5	(0,0,3)
38.08	2.3631	96.9	(2,1,0)
38.41	2.3437	56.1	(2,2,-1)
41.34	2.1842	12.9	(1,0,-2)
41.36	2.1830	1.3	(2,1,2)
41.51	2.1757	3.9	(2,2,3)
46.24	1.9633	1.1	(1,1,-3)
46.63	1.9480	6.4	(3,3,1)
47.59	1.9108	2.4	(2,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.00378

eV/atom

Energy/atom

-1.18728

eV/atom

Energy above Hull

0.0593

eV/atom

Uncorrected Energy

-14.8373

eV/atom

Volume/atom

21.29

Å³

c/a Ratio

1.2379

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

Cd · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.663

Family

Binary Alloy

Matrix Element

Cd · 0.667

Related Tasks

Related computation task IDs (1)

aaaelzvv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1039204

Reference Citation

The crystal structure and related material properties of MgCd2 were obtained from the Materials Project database (MP-ID: mp-1039204, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05303166
_cell_length_b   6.05303166
_cell_length_c   7.49304520
_cell_angle_alpha   72.03975012
_cell_angle_beta   72.03975012
_cell_angle_gamma   29.39230809
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCd2
_chemical_formula_sum   'Mg2 Cd4'
_cell_volume   127.71032562
_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  0.80750552  0.80750552  0.64192733  1.0
  Mg  Mg1  1  0.19249448  0.19249448  0.35807267  1.0
  Cd  Cd2  1  0.13815746  0.13815746  0.97819786  1.0
  Cd  Cd3  1  0.53392904  0.53392904  0.69015025  1.0
  Cd  Cd4  1  0.46607096  0.46607096  0.30984975  1.0
  Cd  Cd5  1  0.86184254  0.86184254  0.02180214  1.0

Get direct link