Th7Ni3

Traditional Materials TRA

MP-ID: mp-30809 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Th7Ni3

MP-ID

mp-30809

Elements

Sites

Density

11.5395

g/cm³

Volume

518.14

Å³

Cell a

9.8126

Cell b

9.8126

Cell c

6.2136

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
10.41	8.4981	1.8	(1,0,-1,0)
10.41	8.4981	1.8	(0,1,-1,0)
10.41	8.4979	1.8	(1,-1,0,0)
17.68	5.0158	1.2	(1,0,-1,1)
17.68	5.0158	1.2	(0,1,-1,1)
17.68	5.0158	1.2	(0,1,-1,-1)
17.68	5.0158	1.2	(1,0,-1,-1)
17.68	5.0158	1.2	(1,-1,0,1)
17.68	5.0158	1.2	(1,-1,0,-1)
25.39	3.5074	9.1	(2,0,-2,1)
25.39	3.5074	9.1	(0,2,-2,1)
25.39	3.5074	18.2	(2,0,-2,-1)
25.39	3.5073	9.1	(2,-2,0,1)
25.40	3.5073	9.1	(2,-2,0,-1)
27.77	3.2120	41.6	(2,1,-3,0)
27.78	3.2120	20.8	(3,-1,-2,0)
27.78	3.2120	20.8	(1,-3,2,0)
27.78	3.2119	20.8	(3,-2,-1,0)
27.78	3.2119	20.8	(2,-3,1,0)
28.74	3.1068	25.1	(0,0,0,2)
30.64	2.9179	38.4	(1,0,-1,2)
30.64	2.9179	38.4	(0,1,-1,2)
30.64	2.9179	76.8	(1,0,-1,-2)
30.64	2.9179	38.4	(1,-1,0,2)

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Energy Properties

Formation Energy/atom

-0.27809

eV/atom

Energy/atom

-7.20183

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-55.2884

eV/atom

Volume/atom

25.91

Å³

c/a Ratio

0.6332

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 (4)

aaadmdol aaadtjwx aaaemola aaaetbef

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30809

Reference Citation

The crystal structure and related material properties of Th7Ni3 were obtained from the Materials Project database (MP-ID: mp-30809, 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_Th7Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.81260129
_cell_length_b   9.81259767
_cell_length_c   6.21354606
_cell_angle_alpha   89.99998579
_cell_angle_beta   89.99989791
_cell_angle_gamma   119.99790911
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th7Ni3
_chemical_formula_sum   'Th14 Ni6'
_cell_volume   518.14039135
_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  0.33333304  0.66666455  0.07119557  1.0
  Th  Th1  1  0.66666580  0.33333228  0.57119622  1.0
  Th  Th2  1  0.12705674  0.87294582  0.24068552  1.0
  Th  Th3  1  0.25410865  0.12705667  0.74068766  1.0
  Th  Th4  1  0.87294543  0.74589444  0.74068772  1.0
  Th  Th5  1  0.12705718  0.25411053  0.24068698  1.0
  Th  Th6  1  0.74588980  0.87294452  0.24068608  1.0
  Th  Th7  1  0.87294728  0.12705397  0.74068790  1.0
  Th  Th8  1  0.54451115  0.45548517  0.04009990  1.0
  Th  Th9  1  0.08903461  0.54451500  0.54010468  1.0
  Th  Th10  1  0.45548379  0.91096704  0.54010215  1.0
  Th  Th11  1  0.54451415  0.08902767  0.04010098  1.0
  Th  Th12  1  0.91097406  0.45548462  0.04010024  1.0
  Th  Th13  1  0.45548064  0.54451564  0.54010448  1.0
  Ni  Ni14  1  0.81431363  0.18567717  0.30547845  1.0
  Ni  Ni15  1  0.62863816  0.81431827  0.80548060  1.0
  Ni  Ni16  1  0.18568229  0.37137061  0.80548204  1.0
  Ni  Ni17  1  0.81431686  0.62863786  0.30547868  1.0
  Ni  Ni18  1  0.37137130  0.18568270  0.30547865  1.0
  Ni  Ni19  1  0.18567743  0.81431449  0.80547949  1.0

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