CeMg3

Traditional Materials TRA

MP-ID: mp-1094760 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CeMg3

MP-ID

mp-1094760

Elements

Sites

Density

3.3470

g/cm³

Volume

211.38

Å³

Cell a

6.8360

Cell b

6.8361

Cell c

5.2232

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
14.96	5.9202	31.8	(1,-1,0,0)
14.96	5.9201	31.8	(0,1,-1,0)
14.96	5.9201	31.8	(1,0,-1,0)
22.70	3.9167	84.1	(1,-1,0,1)
22.70	3.9167	84.1	(0,1,-1,1)
22.70	3.9167	84.1	(1,0,-1,1)
26.07	3.4180	38.9	(1,-2,1,0)
26.07	3.4180	38.9	(2,-1,-1,0)
26.07	3.4180	38.9	(1,1,-2,0)
30.19	2.9601	24.5	(2,-2,0,0)
30.19	2.9601	24.5	(0,2,-2,0)
30.19	2.9601	24.5	(2,0,-2,0)
34.34	2.6116	69.5	(0,0,0,2)
34.84	2.5753	100.0	(2,-2,0,1)
34.84	2.5753	100.0	(0,2,-2,1)
34.84	2.5753	100.0	(2,0,-2,1)
37.64	2.3894	6.7	(1,-1,0,2)
37.64	2.3894	6.7	(0,1,-1,2)
37.65	2.3894	6.7	(1,0,-1,2)
40.31	2.2376	3.7	(2,-3,1,0)
40.31	2.2376	3.7	(3,-2,-1,0)
40.31	2.2376	3.7	(1,-3,2,0)
40.31	2.2376	3.7	(3,-1,-2,0)
40.31	2.2376	3.7	(1,2,-3,0)

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Energy Properties

Formation Energy/atom

0.00004

eV/atom

Energy/atom

-10.83709

eV/atom

Energy above Hull

0.0546

eV/atom

Uncorrected Energy

-10.8371

eV/atom

Volume/atom

26.42

Å³

c/a Ratio

0.7641

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7468

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.012990

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

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.895

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaaelwji

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094760

Reference Citation

The crystal structure and related material properties of CeMg3 were obtained from the Materials Project database (MP-ID: mp-1094760, 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_CeMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83601633
_cell_length_b   6.83604963
_cell_length_c   5.22320834
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00094615
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg3
_chemical_formula_sum   'Ce2 Mg6'
_cell_volume   211.38401323
_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
  Ce  Ce0  1  0.33332997  0.66667194  0.25000000  1.0
  Ce  Ce1  1  0.66667003  0.33332806  0.75000000  1.0
  Mg  Mg2  1  0.32412933  0.16206865  0.25000000  1.0
  Mg  Mg3  1  0.83794384  0.16205556  0.25000000  1.0
  Mg  Mg4  1  0.83793122  0.67587103  0.25000000  1.0
  Mg  Mg5  1  0.67587067  0.83793135  0.75000000  1.0
  Mg  Mg6  1  0.16206878  0.32412897  0.75000000  1.0
  Mg  Mg7  1  0.16205616  0.83794444  0.75000000  1.0

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