LaMg3

传统材料 TRA

MP-ID: mp-1094169 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LaMg3

MP-ID

mp-1094169

Elements

Sites

Density

3.2063

g/cm³

Volume

219.40

Å³

Cell a

6.9667

Cell b

6.9667

Cell c

5.2199

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
14.68	6.0333	28.6	(1,0,-1,0)
22.52	3.9475	83.3	(1,0,-1,1)
25.57	3.4833	39.0	(2,-1,-1,0)
29.61	3.0167	24.8	(2,0,-2,0)
34.33	2.6119	100.0	(2,0,-2,1)
34.36	2.6100	22.4	(0,0,0,2)
37.55	2.3954	5.9	(1,0,-1,2)
39.52	2.2804	8.4	(3,-1,-2,0)
43.30	2.0897	25.5	(3,-1,-2,1)
43.32	2.0887	19.1	(2,-1,-1,2)
45.08	2.0111	8.3	(3,0,-3,0)
45.98	1.9738	14.5	(2,0,-2,2)
52.54	1.7417	19.1	(4,-2,-2,0)
53.35	1.7172	2.3	(2,1,-3,2)
53.35	1.7172	4.7	(3,-1,-2,2)
54.87	1.6733	2.1	(4,-1,-3,0)
54.92	1.6718	7.5	(1,0,-1,3)
57.87	1.5935	13.3	(4,-1,-3,1)
57.89	1.5930	8.0	(3,0,-3,2)
61.48	1.5083	2.0	(4,0,-4,0)
61.53	1.5072	17.9	(2,0,-2,3)
64.28	1.4491	15.2	(4,0,-4,1)
64.30	1.4487	20.5	(4,-2,-2,2)
66.36	1.4087	2.4	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.06922

eV/atom

Energy/atom

-2.52608

eV/atom

Energy above Hull

0.0407

eV/atom

Uncorrected Energy

-10.6487

eV/atom

Volume/atom

27.43

Å³

c/a Ratio

0.7493

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0648

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000300

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

0.859

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaaelwqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094169

Reference Citation

The crystal structure and related material properties of LaMg3 were obtained from the Materials Project database (MP-ID: mp-1094169, 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_LaMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96667463
_cell_length_b   6.96667463
_cell_length_c   5.21989616
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999875
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg3
_chemical_formula_sum   'La2 Mg6'
_cell_volume   219.40350248
_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
  La  La0  1  0.66666700  0.33333300  0.75000000  1.0
  La  La1  1  0.33333300  0.66666700  0.25000000  1.0
  Mg  Mg2  1  0.15820260  0.84179740  0.75000000  1.0
  Mg  Mg3  1  0.68359481  0.84179740  0.75000000  1.0
  Mg  Mg4  1  0.15820260  0.31640519  0.75000000  1.0
  Mg  Mg5  1  0.84179740  0.15820260  0.25000000  1.0
  Mg  Mg6  1  0.84179740  0.68359481  0.25000000  1.0
  Mg  Mg7  1  0.31640519  0.15820260  0.25000000  1.0

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