Tb3Ni2

Traditional Materials TRA

MP-ID: mp-1079480 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Tb3Ni2

MP-ID

mp-1079480

Elements

Sites

Density

8.8124

g/cm³

Volume

223.92

Å³

Cell a

6.8654

Cell b

6.8654

Cell c

9.5746

α Angle

75.46

β Angle

75.46

γ Angle

30.93

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
9.57	9.2441	6.2	(0,0,1)
14.66	6.0430	1.3	(1,1,1)
19.20	4.6221	1.2	(0,0,2)
26.45	3.3703	25.1	(1,0,1)
27.06	3.2957	3.9	(2,2,1)
27.76	3.2132	1.1	(1,0,-1)
27.93	3.1943	41.5	(2,2,0)
28.70	3.1105	3.8	(1,1,3)
28.98	3.0814	49.8	(0,0,3)
29.56	3.0215	1.6	(2,2,2)
30.81	2.9021	1.5	(1,0,2)
31.94	2.8022	6.6	(2,2,-1)
32.05	2.7927	11.5	(2,1,1)
32.24	2.7762	44.1	(2,1,0)
33.08	2.7079	100.0	(1,0,-2)
34.76	2.5812	54.1	(2,1,2)
34.79	2.5785	50.5	(2,2,3)
35.30	2.5426	40.7	(2,1,-1)
35.49	2.5295	3.7	(1,1,-3)
37.39	2.4054	20.1	(1,0,3)
37.79	2.3806	9.3	(1,1,4)
38.19	2.3564	21.9	(2,2,-2)
39.85	2.2624	17.3	(2,1,3)
40.65	2.2194	2.1	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.34399

eV/atom

Energy/atom

-5.43876

eV/atom

Energy above Hull

0.0114

eV/atom

Uncorrected Energy

-23.8648

eV/atom

Volume/atom

22.39

Å³

c/a Ratio

1.3946

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6162

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.002750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 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

0.659

Family

Binary Alloy

Matrix Element

Tb · 0.600

Related Tasks

Related computation task IDs (5)

aaadndmf aaadrmzq aaaemnsd aaaetvzm aaafieio

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079480

Reference Citation

The crystal structure and related material properties of Tb3Ni2 were obtained from the Materials Project database (MP-ID: mp-1079480, 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_Tb3Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86537521
_cell_length_b   6.86537521
_cell_length_c   9.57457163
_cell_angle_alpha   75.46149604
_cell_angle_beta   75.46149604
_cell_angle_gamma   30.92541884
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Ni2
_chemical_formula_sum   'Tb6 Ni4'
_cell_volume   223.91883011
_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
  Tb  Tb0  1  0.13116627  0.13116627  0.00124958  1.0
  Tb  Tb1  1  0.86883373  0.86883373  0.99875042  1.0
  Tb  Tb2  1  0.40264205  0.40264205  0.67492180  1.0
  Tb  Tb3  1  0.59735795  0.59735795  0.32507820  1.0
  Tb  Tb4  1  0.14478912  0.14478912  0.63547416  1.0
  Tb  Tb5  1  0.85521088  0.85521088  0.36452584  1.0
  Ni  Ni6  1  0.53490718  0.53490718  0.85692641  1.0
  Ni  Ni7  1  0.46509282  0.46509282  0.14307359  1.0
  Ni  Ni8  1  0.74294061  0.74294061  0.77617176  1.0
  Ni  Ni9  1  0.25705939  0.25705939  0.22382824  1.0

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