LuMg3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973684 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LuMg3

MP-ID

mp-973684

Elements

Sites

Density

4.2824

g/cm³

Volume

192.24

Å³

Cell a

6.5526

Cell b

6.5526

Cell c

5.1700

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
15.62	5.6749	19.8	(1,-1,0,0)
15.62	5.6745	39.6	(1,0,-1,0)
23.27	3.8218	50.0	(1,-1,0,1)
23.28	3.8217	100.0	(1,0,-1,1)
27.22	3.2763	45.0	(2,-1,-1,0)
27.22	3.2761	22.5	(1,1,-2,0)
31.53	2.8374	11.3	(2,-2,0,0)
31.53	2.8373	11.3	(0,2,-2,0)
31.53	2.8373	11.3	(2,0,-2,0)
34.70	2.5850	34.9	(0,0,0,2)
36.11	2.4874	23.5	(2,-2,0,1)
36.11	2.4874	23.5	(2,-2,0,-1)
36.11	2.4873	94.0	(2,0,-2,1)
38.26	2.3524	2.2	(1,-1,0,2)
38.26	2.3524	2.2	(1,-1,0,-2)
38.26	2.3524	9.0	(1,0,-1,2)
42.13	2.1449	3.8	(3,-2,-1,0)
42.13	2.1448	3.8	(3,-1,-2,0)
42.13	2.1447	3.8	(2,1,-3,0)
44.65	2.0294	12.1	(2,-1,-1,2)
44.65	2.0294	12.1	(2,-1,-1,-2)
44.65	2.0294	12.1	(1,1,-2,2)
45.80	1.9812	8.3	(3,-2,-1,1)
45.80	1.9811	8.3	(3,-2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.00059

eV/atom

Energy/atom

-2.35386

eV/atom

Energy above Hull

0.0147

eV/atom

Uncorrected Energy

-12.6692

eV/atom

Volume/atom

24.03

Å³

c/a Ratio

0.7890

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0423

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000220

μB/Å³

Elastic Properties

K_VRH

41.172

GPa

G_VRH

18.141

GPa

Young's Modulus E

47.453

GPa

Poisson Ratio ν

0.308

Pugh Ratio K/G

2.270

Vickers Hardness Est.

1.177

GPa

Ductility

Brittle

Anisotropy

0.624

Lame λ

29.078

GPa

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

0.797

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6240

Homogeneous Poisson ν

0.3080

Debye Temperature

356.9

Sound Velocity

2,301.3

m/s

Homogeneity

0.3080

Related Tasks

Related computation task IDs (2)

aaacdkmq aaaeijaz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973684

Reference Citation

The crystal structure and related material properties of LuMg3 were obtained from the Materials Project database (MP-ID: mp-973684, 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_LuMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55262967
_cell_length_b   6.55262993
_cell_length_c   5.16998467
_cell_angle_alpha   90.00001029
_cell_angle_beta   89.99998875
_cell_angle_gamma   120.00370310
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuMg3
_chemical_formula_sum   'Lu2 Mg6'
_cell_volume   192.23609945
_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
  Lu  Lu0  1  0.66666352  0.33333619  0.25000368  1.0
  Lu  Lu1  1  0.33333677  0.66666453  0.74999513  1.0
  Mg  Mg2  1  0.16450353  0.32905101  0.24999544  1.0
  Mg  Mg3  1  0.16455389  0.83544796  0.24999545  1.0
  Mg  Mg4  1  0.67095017  0.83549715  0.24999509  1.0
  Mg  Mg5  1  0.32904897  0.16450354  0.75000387  1.0
  Mg  Mg6  1  0.83544720  0.16455326  0.75000365  1.0
  Mg  Mg7  1  0.83549695  0.67094834  0.75000369  1.0

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