Th7Rh3

Traditional Materials TRA

MP-ID: mp-1107 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Th7Rh3

MP-ID

mp-1107

Elements

Sites

Density

11.7274

g/cm³

Volume

547.40

Å³

Cell a

10.0044

Cell b

10.0044

Cell c

6.3153

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
24.93	3.5724	3.8	(2,0,-2,1)
27.23	3.2747	16.7	(3,-1,-2,0)
28.26	3.1577	3.4	(0,0,0,2)
30.12	2.9668	41.6	(1,0,-1,2)
30.76	2.9071	100.0	(3,-1,-2,1)
30.96	2.8880	13.7	(3,0,-3,0)
33.56	2.6702	7.8	(2,-1,-1,2)
34.14	2.6264	45.2	(3,0,-3,1)
35.17	2.5517	40.3	(2,0,-2,2)
35.91	2.5011	10.4	(2,-4,2,0)
35.91	2.5011	20.8	(4,-2,-2,0)
39.65	2.2731	7.6	(3,-1,-2,2)
40.15	2.2459	5.0	(4,-1,-3,1)
41.70	2.1660	2.9	(4,0,-4,0)
42.42	2.1311	3.5	(3,0,-3,2)
44.21	2.0489	6.8	(4,0,-4,1)
44.28	2.0456	1.7	(1,0,-1,3)
46.31	1.9606	1.4	(4,-2,-2,2)
47.98	1.8960	1.9	(3,-5,2,1)
47.98	1.8960	3.8	(5,-2,-3,1)
48.05	1.8934	8.7	(2,0,-2,3)
50.38	1.8112	8.2	(5,-1,-4,1)
51.14	1.7862	2.6	(4,0,-4,2)
51.62	1.7708	4.3	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.61553

eV/atom

Energy/atom

-59.28908

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-59.2891

eV/atom

Volume/atom

27.37

Å³

c/a Ratio

0.6313

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.700

Element Family

N/A

Solute Fraction

0.300

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.723

Family

Binary Alloy

Matrix Element

Th · 0.700

Related Tasks

Related computation task IDs (5)

aaadnpaq aaadrezz aaaemram aaaettwv aaafxcaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1107

Reference Citation

The crystal structure and related material properties of Th7Rh3 were obtained from the Materials Project database (MP-ID: mp-1107, 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_Th7Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.00437234
_cell_length_b   10.00437314
_cell_length_c   6.31534222
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000080
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th7Rh3
_chemical_formula_sum   'Th14 Rh6'
_cell_volume   547.40309145
_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  0.74482741  0.87241371  0.99813887  1.0
  Th  Th1  1  0.87241371  0.12758629  0.49813887  1.0
  Th  Th2  1  0.54284981  0.45715019  0.79302732  1.0
  Th  Th3  1  0.08569962  0.54284981  0.29302732  1.0
  Th  Th4  1  0.45715019  0.91430038  0.29302732  1.0
  Th  Th5  1  0.54284981  0.08569962  0.79302732  1.0
  Th  Th6  1  0.91430038  0.45715019  0.79302732  1.0
  Th  Th7  1  0.45715019  0.54284981  0.29302732  1.0
  Th  Th8  1  0.12758629  0.25517259  0.99813887  1.0
  Th  Th9  1  0.87241371  0.74482741  0.49813887  1.0
  Th  Th10  1  0.25517259  0.12758629  0.49813887  1.0
  Th  Th11  1  0.12758629  0.87241371  0.99813887  1.0
  Th  Th12  1  0.66666700  0.33333300  0.31940852  1.0
  Th  Th13  1  0.33333300  0.66666700  0.81940852  1.0
  Rh  Rh14  1  0.18581286  0.81418714  0.54970130  1.0
  Rh  Rh15  1  0.37162772  0.18581286  0.04970130  1.0
  Rh  Rh16  1  0.81418714  0.62837228  0.04970130  1.0
  Rh  Rh17  1  0.18581286  0.37162772  0.54970130  1.0
  Rh  Rh18  1  0.62837228  0.81418714  0.54970130  1.0
  Rh  Rh19  1  0.81418714  0.18581286  0.04970130  1.0

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