Th3Ga2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30670 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Th3Ga2

MP-ID

mp-30670

Elements

Sites

Density

10.1649

g/cm³

Volume

273.00

Å³

Cell a

4.2900

Cell b

7.9772

Cell c

7.9772

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
15.71	5.6407	2.2	(0,1,1)
20.70	4.2900	1.2	(1,0,0)
24.96	3.5675	27.2	(0,2,1)
26.10	3.4146	26.4	(1,1,1)
30.60	2.9211	89.3	(1,2,0)
31.73	2.8204	23.7	(0,2,2)
32.65	2.7430	100.0	(1,2,1)
35.59	2.5226	53.3	(0,3,1)
40.78	2.2125	5.6	(0,3,2)
41.53	2.1745	2.6	(1,3,1)
42.13	2.1450	24.3	(2,0,0)
46.96	1.9348	17.9	(0,4,1)
48.41	1.8802	3.2	(0,3,3)
49.59	1.8383	9.1	(2,2,1)
50.46	1.8084	3.5	(1,4,0)
51.21	1.7838	6.5	(0,4,2)
51.84	1.7637	21.7	(1,4,1)
53.19	1.7221	27.5	(1,3,3)
53.68	1.7073	11.2	(2,2,2)
55.82	1.6471	2.5	(1,4,2)
56.30	1.6341	29.2	(2,3,1)
59.05	1.5645	1.5	(0,5,1)
60.08	1.5400	3.5	(2,3,2)
62.07	1.4954	1.1	(1,4,3)

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Energy Properties

Formation Energy/atom

-0.46397

eV/atom

Energy/atom

-49.12624

eV/atom

Energy above Hull

0.0286

eV/atom

Uncorrected Energy

-49.1262

eV/atom

Volume/atom

27.30

Å³

c/a Ratio

1.8595

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0124

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.011030

μB/Å³

Elastic Properties

K_VRH

74.250

GPa

G_VRH

24.825

GPa

Young's Modulus E

67.007

GPa

Poisson Ratio ν

0.350

Pugh Ratio K/G

2.991

Vickers Hardness Est.

0.634

GPa

Ductility

Brittle

Anisotropy

1.008

Lame λ

57.700

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.648

Family

Binary Alloy

Matrix Element

Th · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0080

Homogeneous Poisson ν

0.3500

Debye Temperature

315.4

Sound Velocity

1,756.9

m/s

Homogeneity

0.3500

Related Tasks

Related computation task IDs (5)

aaadnaiw aaadsufn aaaekydn aaaeubty aaafwytp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30670

Reference Citation

The crystal structure and related material properties of Th3Ga2 were obtained from the Materials Project database (MP-ID: mp-30670, 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_Th3Ga2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28998220
_cell_length_b   7.97719442
_cell_length_c   7.97719442
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th3Ga2
_chemical_formula_sum   'Th6 Ga4'
_cell_volume   272.99572348
_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  0.00000000  -0.00000000  0.00000000  1.0
  Th  Th1  1  0.00000000  0.50000000  0.50000000  1.0
  Th  Th2  1  0.50000000  0.17704735  0.67704735  1.0
  Th  Th3  1  0.50000000  0.32295265  0.17704735  1.0
  Th  Th4  1  0.50000000  0.67704735  0.82295265  1.0
  Th  Th5  1  0.50000000  0.82295265  0.32295265  1.0
  Ga  Ga6  1  0.00000000  0.38385773  0.88385773  1.0
  Ga  Ga7  1  -0.00000000  0.11614227  0.38385773  1.0
  Ga  Ga8  1  0.00000000  0.88385773  0.61614227  1.0
  Ga  Ga9  1  -0.00000000  0.61614227  0.11614227  1.0

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