LaMg3

传统材料 TRA

MP-ID: mp-1016227 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

LaMg3

MP-ID

mp-1016227

Elements

Sites

Density

3.1288

g/cm³

Volume

112.42

Å³

Cell a

4.8263

Cell b

4.8263

Cell c

4.8263

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 17)

2θ	d (Å)	I	hkl
18.38	4.8263	78.5	(1,0,0)
26.11	3.4127	68.1	(1,1,0)
32.12	2.7865	100.0	(1,1,1)
37.26	2.4132	49.9	(2,0,0)
41.85	2.1584	38.9	(2,1,0)
46.07	1.9703	29.6	(2,1,1)
53.72	1.7064	34.1	(2,2,0)
57.27	1.6088	19.4	(2,2,1)
60.68	1.5262	13.0	(3,1,0)
63.98	1.4552	39.7	(3,1,1)
67.19	1.3932	11.4	(2,2,2)
70.33	1.3386	8.4	(3,2,0)
73.41	1.2899	14.9	(3,2,1)
79.42	1.2066	5.2	(4,0,0)
82.39	1.1706	11.1	(3,2,2)
85.33	1.1376	7.8	(4,1,1)
88.26	1.1072	16.2	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.02243

eV/atom

Energy/atom

-2.47929

eV/atom

Energy above Hull

0.0874

eV/atom

Uncorrected Energy

-2.4793

eV/atom

Volume/atom

28.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0373

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.828

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (2)

aaacfvnv aaadburj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016227

Reference Citation

The crystal structure and related material properties of LaMg3 were obtained from the Materials Project database (MP-ID: mp-1016227, 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…

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Raw CIF Data

# generated using pymatgen
data_LaMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82631300
_cell_length_b   4.82631300
_cell_length_c   4.82631300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg3
_chemical_formula_sum   'La1 Mg3'
_cell_volume   112.42074296
_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
  La  La0  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.00000000  0.50000000  0.50000000  1.0

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