Mg3C

Traditional Materials TRA

MP-ID: mp-1016240 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

Mg3C

MP-ID

mp-1016240

Elements

Sites

Density

1.8704

g/cm³

Volume

75.40

Å³

Cell a

3.8951

Cell b

3.8951

Cell c

4.9697

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4mm

Point Group

4mm

Crystal System

Tetragonal

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
17.85	4.9697	34.2	(0,0,1)
22.83	3.8951	6.1	(1,0,0)
29.13	3.0657	29.1	(1,0,1)
32.51	2.7542	2.8	(1,1,0)
36.15	2.4848	21.3	(0,0,2)
37.33	2.4090	100.0	(1,1,1)
43.19	2.0949	14.2	(1,0,2)
46.64	1.9475	33.9	(2,0,0)
49.40	1.8450	9.5	(1,1,2)
50.32	1.8133	6.9	(2,0,1)
52.54	1.7419	1.8	(2,1,0)
55.93	1.6439	7.9	(2,1,1)
60.39	1.5328	18.9	(2,0,2)
60.76	1.5244	2.5	(1,0,3)
65.43	1.4264	7.1	(2,1,2)
65.79	1.4196	19.5	(1,1,3)
68.09	1.3771	9.9	(2,2,0)
71.03	1.3271	2.2	(2,2,1)
75.32	1.2618	1.2	(2,0,3)
75.71	1.2562	1.5	(3,0,1)
76.71	1.2424	3.0	(0,0,4)
79.59	1.2045	8.0	(2,2,2)
79.91	1.2004	2.1	(2,1,3)
80.30	1.1956	18.8	(3,1,1)

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Energy Properties

Formation Energy/atom

0.68441

eV/atom

Energy/atom

-4.92938

eV/atom

Energy above Hull

0.6844

eV/atom

Uncorrected Energy

-2.8230

eV/atom

Volume/atom

18.85

Å³

c/a Ratio

1.2759

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.686

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (2)

aaacfvky aaacfvpt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016240

Reference Citation

The crystal structure and related material properties of Mg3C were obtained from the Materials Project database (MP-ID: mp-1016240, 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_Mg3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89505800
_cell_length_b   3.89505800
_cell_length_c   4.96968000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3C
_chemical_formula_sum   'Mg3 C1'
_cell_volume   75.39738494
_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  0.50000000  0.00000000  0.82789700  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.30146400  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.82789700  1.0
  C  C3  1  0.00000000  0.00000000  0.03834100  1.0

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