Y3Th

Traditional Materials TRA

MP-ID: mp-981549 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Y3Th

MP-ID

mp-981549

Elements

Sites

Density

6.1792

g/cm³

Volume

268.06

Å³

Cell a

7.2891

Cell b

7.2891

Cell c

5.8259

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
14.03	6.3125	17.2	(1,0,-1,0)
14.03	6.3125	8.6	(0,1,-1,0)
20.75	4.2812	19.3	(1,0,-1,1)
20.75	4.2812	38.7	(1,-1,0,1)
24.42	3.6445	9.2	(2,-1,-1,0)
24.42	3.6445	18.3	(1,1,-2,0)
28.28	3.1563	23.5	(2,0,-2,0)
28.28	3.1563	23.5	(2,-2,0,0)
28.28	3.1563	23.5	(0,2,-2,0)
30.69	2.9130	76.1	(0,0,0,2)
32.26	2.7752	100.0	(2,0,-2,1)
32.26	2.7752	100.0	(2,-2,0,1)
32.26	2.7752	100.0	(0,2,-2,1)
33.89	2.6449	6.8	(1,0,-1,2)
37.70	2.3859	1.3	(3,-1,-2,0)
37.70	2.3859	1.3	(2,1,-3,0)
37.70	2.3859	1.3	(1,2,-3,0)
39.61	2.2755	11.1	(2,-1,-1,2)
39.61	2.2755	5.6	(1,1,-2,2)
40.87	2.2079	8.1	(3,-1,-2,1)
40.87	2.2079	8.1	(2,1,-3,1)
40.87	2.2079	8.1	(2,-3,1,-1)
42.22	2.1406	23.8	(2,0,-2,2)
42.22	2.1406	23.8	(2,-2,0,-2)

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Energy Properties

Formation Energy/atom

0.07550

eV/atom

Energy/atom

-33.52851

eV/atom

Energy above Hull

0.0755

eV/atom

Uncorrected Energy

-33.5285

eV/atom

Volume/atom

33.51

Å³

c/a Ratio

0.7993

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3219

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.008660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 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

0.591

Family

Binary Alloy

Matrix Element

Y · 0.750

Related Tasks

Related computation task IDs (3)

aaacdyul aaadvgjr aaaelnms

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981549

Reference Citation

The crystal structure and related material properties of Y3Th were obtained from the Materials Project database (MP-ID: mp-981549, 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_Y3Th
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28908082
_cell_length_b   7.28907693
_cell_length_c   5.82589020
_cell_angle_alpha   90.00000836
_cell_angle_beta   89.99999685
_cell_angle_gamma   120.00000555
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Th
_chemical_formula_sum   'Y6 Th2'
_cell_volume   268.06381987
_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
  Y  Y0  1  0.16814110  0.33626523  0.25000205  1.0
  Y  Y1  1  0.66373677  0.83185763  0.25000197  1.0
  Y  Y2  1  0.16812837  0.83186801  0.25000196  1.0
  Y  Y3  1  0.83186623  0.66371463  0.74999914  1.0
  Y  Y4  1  0.33628420  0.16813505  0.74999920  1.0
  Y  Y5  1  0.83185756  0.16814466  0.74999907  1.0
  Th  Th6  1  0.33332663  0.66667068  0.75000862  1.0
  Th  Th7  1  0.66666215  0.33334212  0.24999199  1.0

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