Tb2Ni12As7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867324 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Tb2Ni12As7

MP-ID

mp-867324

Elements

Sites

Density

9.0137

g/cm³

Volume

284.93

Å³

Cell a

9.2921

Cell b

9.2918

Cell c

3.8103

α Angle

90.00

β Angle

90.00

γ Angle

119.99

Space Group

P-6

Point Group

-6

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
10.99	8.0477	1.0	(1,0,-1,0)
10.99	8.0474	1.1	(0,1,-1,0)
11.00	8.0468	1.0	(1,-1,0,0)
19.10	4.6464	2.1	(1,1,-2,0)
19.10	4.6460	2.1	(2,-1,-1,0)
19.10	4.6459	2.1	(1,-2,1,0)
22.09	4.0238	1.3	(2,0,-2,0)
22.09	4.0237	1.3	(0,2,-2,0)
22.09	4.0234	1.3	(2,-2,0,0)
23.35	3.8103	1.6	(0,0,0,1)
25.87	3.4438	3.0	(1,0,-1,1)
25.87	3.4438	3.0	(0,1,-1,1)
25.87	3.4438	3.0	(1,-1,0,1)
29.36	3.0418	4.1	(2,1,-3,0)
29.37	3.0415	4.1	(1,-3,2,0)
29.37	3.0415	4.1	(3,-2,-1,0)
32.36	2.7667	19.3	(2,0,-2,1)
32.36	2.7667	19.3	(0,2,-2,1)
32.36	2.7666	19.3	(2,-2,0,1)
33.40	2.6826	17.8	(3,0,-3,0)
33.40	2.6825	17.8	(0,3,-3,0)
33.41	2.6823	17.8	(3,-3,0,0)
37.85	2.3772	44.1	(2,1,-3,1)
37.85	2.3772	43.7	(1,2,-3,1)

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Energy Properties

Formation Energy/atom

-0.53536

eV/atom

Energy/atom

-5.83670

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.2815

eV/atom

Volume/atom

13.57

Å³

c/a Ratio

0.4101

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Ni · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9099

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5651

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.086%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2943

smaller = more stable mixing

VEC

7.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8282

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.662

Family

Ni-based Alloy

Matrix Element

Ni · 0.571

Related Tasks

Related computation task IDs (5)

aaacibba aaadtgjh aaaetmtp aaafbtie aaagbkgq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867324

Reference Citation

The crystal structure and related material properties of Tb2Ni12As7 were obtained from the Materials Project database (MP-ID: mp-867324, 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_Tb2Ni12As7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.29204739
_cell_length_b   9.29178335
_cell_length_c   3.81034455
_cell_angle_alpha   89.99999840
_cell_angle_beta   89.99999904
_cell_angle_gamma   119.99374032
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Ni12As7
_chemical_formula_sum   'Tb2 Ni12 As7'
_cell_volume   284.92644634
_cell_formula_units_Z   1
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  0.66662567  0.33328142  0.00000001  1.0
  Tb  Tb1  1  0.00009355  0.00011781  0.50000000  1.0
  Ni  Ni2  1  0.70949464  0.09256495  0.50000019  1.0
  Ni  Ni3  1  0.90755940  0.61687808  0.49999989  1.0
  Ni  Ni4  1  0.38300955  0.29056918  0.50000008  1.0
  Ni  Ni5  1  0.76965436  0.72560923  0.00000038  1.0
  Ni  Ni6  1  0.27443971  0.04407194  0.00000015  1.0
  Ni  Ni7  1  0.95604264  0.23038329  -0.00000011  1.0
  Ni  Ni8  1  0.54333416  0.76242113  0.50000005  1.0
  Ni  Ni9  1  0.23765147  0.78099724  0.49999965  1.0
  Ni  Ni10  1  0.21895960  0.45658098  0.49999980  1.0
  Ni  Ni11  1  0.48303295  0.94524457  -0.00000005  1.0
  Ni  Ni12  1  0.05478622  0.53773003  -0.00000007  1.0
  Ni  Ni13  1  0.46197701  0.51685545  0.00000008  1.0
  As  As14  1  0.33327264  0.66664293  -0.00000016  1.0
  As  As15  1  0.44068429  0.07239658  0.49999993  1.0
  As  As16  1  0.92759009  0.36822745  0.50000002  1.0
  As  As17  1  0.63170560  0.55930286  0.50000022  1.0
  As  As18  1  0.73741899  0.95696574  0.00000023  1.0
  As  As19  1  0.04313392  0.78053335  -0.00000032  1.0
  As  As20  1  0.21953455  0.26262476  0.00000003  1.0

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