ThMg3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-979263 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ThMg3

MP-ID

mp-979263

Elements

Sites

Density

4.9040

g/cm³

Volume

206.52

Å³

Cell a

6.7628

Cell b

6.7628

Cell c

5.2141

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
15.13	5.8567	19.1	(1,-1,0,0)
15.13	5.8567	38.2	(1,0,-1,0)
22.84	3.8944	100.0	(1,-1,0,1)
22.84	3.8944	50.0	(1,0,-1,1)
26.36	3.3814	23.2	(1,-2,1,0)
26.36	3.3814	46.4	(2,-1,-1,0)
30.53	2.9284	9.4	(2,-2,0,0)
30.53	2.9284	18.8	(2,0,-2,0)
34.40	2.6071	27.5	(0,0,0,2)
35.15	2.5532	38.8	(2,-2,0,1)
35.15	2.5532	77.6	(2,0,-2,1)
37.77	2.3817	4.3	(1,-1,0,2)
37.77	2.3817	8.6	(1,0,-1,2)
40.76	2.2136	2.1	(2,-3,1,0)
40.76	2.2136	6.4	(3,-1,-2,0)
40.76	2.2136	4.3	(2,1,-3,0)
43.85	2.0647	12.4	(1,-2,1,2)
43.85	2.0647	24.7	(2,-1,-1,2)
44.46	2.0376	8.5	(2,-3,1,1)
44.46	2.0376	25.6	(3,-1,-2,1)
44.46	2.0376	17.0	(2,1,-3,1)
46.52	1.9522	5.2	(3,-3,0,0)
46.52	1.9522	5.2	(0,3,-3,0)
46.52	1.9522	5.2	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

0.07125

eV/atom

Energy/atom

-3.00506

eV/atom

Energy above Hull

0.0713

eV/atom

Uncorrected Energy

-21.4558

eV/atom

Volume/atom

25.81

Å³

c/a Ratio

0.7710

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

46.981

GPa

G_VRH

20.296

GPa

Young's Modulus E

53.224

GPa

Poisson Ratio ν

0.311

Pugh Ratio K/G

2.315

Vickers Hardness Est.

1.359

GPa

Ductility

Brittle

Anisotropy

0.686

Lame λ

33.450

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

0.759

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6860

Homogeneous Poisson ν

0.3110

Debye Temperature

369.2

Sound Velocity

2,275.6

m/s

Homogeneity

0.3110

Related Tasks

Related computation task IDs (2)

aaacduse aaaelluk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979263

Reference Citation

The crystal structure and related material properties of ThMg3 were obtained from the Materials Project database (MP-ID: mp-979263, 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_ThMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76275752
_cell_length_b   6.76275842
_cell_length_c   5.21411579
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001928
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThMg3
_chemical_formula_sum   'Th2 Mg6'
_cell_volume   206.51847458
_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
  Th  Th0  1  0.66666700  0.33333300  0.25000100  1.0
  Th  Th1  1  0.33333300  0.66666600  0.75000000  1.0
  Mg  Mg2  1  0.16078553  0.32157107  0.25000100  1.0
  Mg  Mg3  1  0.16078453  0.83921447  0.25000100  1.0
  Mg  Mg4  1  0.67842993  0.83921447  0.25000100  1.0
  Mg  Mg5  1  0.32157107  0.16078453  0.75000000  1.0
  Mg  Mg6  1  0.83921347  0.16078453  0.75000000  1.0
  Mg  Mg7  1  0.83921447  0.67842693  0.75000000  1.0

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