Ho3Th

Traditional Materials TRA

MP-ID: mp-1184722 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ho3Th

MP-ID

mp-1184722

Elements

Sites

Density

9.4785

g/cm³

Volume

254.67

Å³

Cell a

7.1632

Cell b

7.1632

Cell c

5.7310

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 18)

2θ	d (Å)	I	hkl
21.10	4.2096	1.9	(1,0,-1,1)
28.78	3.1017	23.4	(2,0,-2,0)
31.21	2.8655	25.4	(0,0,0,2)
32.83	2.7279	100.0	(2,0,-2,1)
42.97	2.1048	16.0	(2,0,-2,2)
51.00	1.7908	19.6	(4,-2,-2,0)
56.58	1.6266	21.6	(2,0,-2,3)
59.62	1.5509	1.0	(4,-4,0,0)
59.62	1.5509	2.1	(4,0,-4,0)
61.01	1.5186	23.0	(4,-2,-2,2)
61.99	1.4970	16.4	(4,0,-4,1)
65.10	1.4328	3.2	(0,0,0,4)
68.84	1.3639	4.0	(4,0,-4,2)
72.70	1.3007	3.4	(2,0,-2,4)
79.62	1.2041	8.1	(4,0,-4,3)
82.23	1.1724	2.5	(6,-2,-4,0)
84.32	1.1486	14.2	(6,-2,-4,1)
87.12	1.1188	8.9	(4,-2,-2,4)

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Energy Properties

Formation Energy/atom

0.04288

eV/atom

Energy/atom

-42.98695

eV/atom

Energy above Hull

0.0429

eV/atom

Uncorrected Energy

-42.9869

eV/atom

Volume/atom

31.83

Å³

c/a Ratio

0.8001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 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

0.613

Family

Binary Alloy

Matrix Element

Ho · 0.750

Related Tasks

Related computation task IDs (2)

aaadumqg aaaemdqc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184722

Reference Citation

The crystal structure and related material properties of Ho3Th were obtained from the Materials Project database (MP-ID: mp-1184722, 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_Ho3Th
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16316195
_cell_length_b   7.16316195
_cell_length_c   5.73104465
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000180
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3Th
_chemical_formula_sum   'Ho6 Th2'
_cell_volume   254.66775311
_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
  Ho  Ho0  1  0.16762866  0.33525933  0.25000000  1.0
  Ho  Ho1  1  0.66474067  0.83237134  0.25000000  1.0
  Ho  Ho2  1  0.16762866  0.83237134  0.25000000  1.0
  Ho  Ho3  1  0.83237134  0.66474067  0.75000000  1.0
  Ho  Ho4  1  0.33525933  0.16762866  0.75000000  1.0
  Ho  Ho5  1  0.83237134  0.16762866  0.75000000  1.0
  Th  Th6  1  0.33333300  0.66666700  0.75000000  1.0
  Th  Th7  1  0.66666700  0.33333300  0.25000000  1.0

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