CeMg3

Traditional Materials TRA

MP-ID: mp-1016254 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

CeMg3

MP-ID

mp-1016254

Elements

Sites

Density

3.4138

g/cm³

Volume

103.62

Å³

Cell a

3.1329

Cell b

5.3129

Cell c

6.2255

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
14.23	6.2255	78.8	(0,0,1)
16.69	5.3129	60.5	(0,1,0)
21.99	4.0413	69.3	(0,1,1)
28.49	3.1329	16.9	(1,0,0)
28.68	3.1127	22.6	(0,0,2)
31.98	2.7985	46.5	(1,0,1)
33.20	2.6987	22.7	(1,1,0)
33.36	2.6857	73.9	(0,1,2)
33.74	2.6565	39.8	(0,2,0)
36.28	2.4760	100.0	(1,1,1)
36.78	2.4433	15.9	(0,2,1)
40.87	2.2081	14.4	(1,0,2)
43.62	2.0752	6.0	(0,0,3)
44.43	2.0390	18.2	(1,1,2)
44.73	2.0261	10.0	(1,2,0)
44.86	2.0207	13.3	(0,2,2)
47.01	1.9329	7.9	(0,1,3)
47.17	1.9267	31.3	(1,2,1)
51.61	1.7710	3.3	(0,3,0)
52.92	1.7301	20.5	(1,0,3)
53.82	1.7034	6.3	(0,3,1)
54.00	1.6981	12.8	(1,2,2)
55.89	1.6450	12.1	(1,1,3)
56.25	1.6353	5.7	(0,2,3)

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Energy Properties

Formation Energy/atom

0.05824

eV/atom

Energy/atom

-10.77889

eV/atom

Energy above Hull

0.1128

eV/atom

Uncorrected Energy

-2.5990

eV/atom

Volume/atom

25.91

Å³

c/a Ratio

1.9871

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3960

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013470

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

0.856

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (2)

aaacfvmp aaacfvsj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016254

Reference Citation

The crystal structure and related material properties of CeMg3 were obtained from the Materials Project database (MP-ID: mp-1016254, 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   3.13293400
_cell_length_b   5.31291100
_cell_length_c   6.22546600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg3
_chemical_formula_sum   'Ce1 Mg3'
_cell_volume   103.62287852
_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
  Ce  Ce0  1  0.50000000  0.00000000  0.15494200  1.0
  Mg  Mg1  1  0.00000000  0.00000000  0.65285700  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.36075400  1.0
  Mg  Mg3  1  0.50000000  0.50000000  0.83144800  1.0

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