Tb2NiAs2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079205 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Tb2NiAs2

MP-ID

mp-1079205

Elements

Sites

Density

8.4264

g/cm³

Volume

207.46

Å³

Cell a

4.0886

Cell b

4.0886

Cell c

14.3307

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

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
12.35	7.1653	3.9	(0,0,0,2)
24.85	3.5827	4.1	(0,0,0,4)
25.15	3.5408	1.4	(1,-1,0,0)
25.15	3.5408	2.9	(1,0,-1,0)
25.92	3.4375	13.2	(1,-1,0,1)
25.92	3.4375	26.4	(1,0,-1,1)
28.11	3.1744	1.1	(1,-1,0,2)
28.11	3.1744	2.1	(1,0,-1,2)
31.45	2.8446	48.8	(1,-1,0,3)
31.45	2.8446	97.6	(1,0,-1,3)
35.65	2.5184	86.4	(1,0,-1,4)
37.66	2.3885	4.3	(0,0,0,6)
40.49	2.2278	40.0	(1,0,-1,5)
44.31	2.0443	100.0	(2,-1,-1,0)
45.83	1.9801	5.7	(1,0,-1,6)
50.98	1.7913	20.3	(0,0,0,8)
51.47	1.7756	2.6	(2,-1,-1,4)
51.47	1.7756	1.3	(1,1,-2,4)
51.57	1.7723	14.4	(1,0,-1,7)
52.05	1.7571	2.0	(2,-2,0,1)
52.05	1.7571	4.0	(2,0,-2,1)
55.34	1.6601	29.5	(2,0,-2,3)
58.12	1.5872	6.9	(2,-2,0,4)
58.12	1.5872	13.7	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-1.24030

eV/atom

Energy/atom

-6.11952

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1949

eV/atom

Volume/atom

20.75

Å³

c/a Ratio

3.5050

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

Tb · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.969%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4949

smaller = more stable mixing

VEC

6.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.415

Family

Tb-rich Multi-Component

Matrix Element

Tb · 0.400

Related Tasks

Related computation task IDs (5)

aaadmxqj aaadswna aaaemcse aaaeuaux aaafiels

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079205

Reference Citation

The crystal structure and related material properties of Tb2NiAs2 were obtained from the Materials Project database (MP-ID: mp-1079205, 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_Tb2NiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08859177
_cell_length_b   4.08859177
_cell_length_c   14.33067188
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000591
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2NiAs2
_chemical_formula_sum   'Tb4 Ni2 As4'
_cell_volume   207.46491259
_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  0.33333300  0.66666700  0.38243121  1.0
  Tb  Tb1  1  0.66666700  0.33333300  0.61756879  1.0
  Tb  Tb2  1  0.66666700  0.33333300  0.88243121  1.0
  Tb  Tb3  1  0.33333300  0.66666700  0.11756879  1.0
  Ni  Ni4  1  -0.00000000  0.00000000  0.25000000  1.0
  Ni  Ni5  1  0.00000000  -0.00000000  0.75000000  1.0
  As  As6  1  -0.00000000  0.00000000  0.50000000  1.0
  As  As7  1  -0.00000000  0.00000000  0.00000000  1.0
  As  As8  1  0.33333300  0.66666700  0.75000000  1.0
  As  As9  1  0.66666700  0.33333300  0.25000000  1.0

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