Tm2Ni12As7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-972759 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Tm2Ni12As7

MP-ID

mp-972759

Elements

Sites

Density

9.2430

g/cm³

Volume

281.45

Å³

Cell a

9.2761

Cell b

9.2749

Cell c

3.7774

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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
11.01	8.0335	2.4	(1,0,-1,0)
11.01	8.0327	2.4	(1,-1,0,0)
11.02	8.0325	2.4	(0,1,-1,0)
19.14	4.6380	3.8	(2,-1,-1,0)
19.14	4.6379	3.8	(1,1,-2,0)
19.14	4.6374	3.8	(1,-2,1,0)
22.13	4.0167	1.6	(2,0,-2,0)
22.13	4.0164	1.6	(2,-2,0,0)
22.13	4.0162	1.6	(0,2,-2,0)
23.55	3.7774	1.5	(0,0,0,1)
26.07	3.4184	3.9	(1,0,-1,1)
26.07	3.4183	1.9	(1,-1,0,1)
26.07	3.4183	1.9	(1,-1,0,-1)
26.07	3.4183	3.9	(0,1,-1,1)
29.42	3.0363	4.4	(2,1,-3,0)
29.42	3.0362	4.3	(3,-2,-1,0)
29.42	3.0359	4.3	(1,-3,2,0)
32.54	2.7518	21.4	(2,0,-2,1)
32.54	2.7516	10.7	(2,-2,0,1)
32.54	2.7516	10.7	(2,-2,0,-1)
32.54	2.7516	10.7	(0,2,-2,-1)
32.54	2.7516	10.7	(0,2,-2,1)
33.46	2.6778	17.6	(3,0,-3,0)
33.47	2.6776	17.8	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.52157

eV/atom

Energy/atom

-5.80811

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6396

eV/atom

Volume/atom

13.40

Å³

c/a Ratio

0.4072

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

0.2550

smaller = more stable mixing

VEC

7.952

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)

aaadotjt aaadtfvl aaaetmhg aaafwvip aaagallv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972759

Reference Citation

The crystal structure and related material properties of Tm2Ni12As7 were obtained from the Materials Project database (MP-ID: mp-972759, 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_Tm2Ni12As7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.27605291
_cell_length_b   9.27488210
_cell_length_c   3.77739960
_cell_angle_alpha   90.00002890
_cell_angle_beta   89.99997471
_cell_angle_gamma   119.99795875
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Ni12As7
_chemical_formula_sum   'Tm2 Ni12 As7'
_cell_volume   281.45185128
_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
  Tm  Tm0  1  0.00005079  0.00001298  0.00000011  1.0
  Tm  Tm1  1  0.33334680  0.66667643  0.49999965  1.0
  Ni  Ni2  1  0.81869787  0.61307030  -0.00000028  1.0
  Ni  Ni3  1  0.38713882  0.20569599  -0.00000025  1.0
  Ni  Ni4  1  0.79447207  0.18134746  0.00000045  1.0
  Ni  Ni5  1  0.04363349  0.76065950  0.49999979  1.0
  Ni  Ni6  1  0.23938522  0.28301335  0.49999981  1.0
  Ni  Ni7  1  0.71696844  0.95641149  0.49999972  1.0
  Ni  Ni8  1  0.10477365  0.39255101  0.00000076  1.0
  Ni  Ni9  1  0.60748919  0.71221713  0.00000003  1.0
  Ni  Ni10  1  0.28796418  0.89541229  0.00000036  1.0
  Ni  Ni11  1  0.87709303  0.42778477  0.50000039  1.0
  Ni  Ni12  1  0.57141568  0.44930022  0.49999898  1.0
  Ni  Ni13  1  0.55059552  0.12233371  0.49999943  1.0
  As  As14  1  0.66674946  0.33335760  0.00000014  1.0
  As  As15  1  0.77702379  0.74143658  0.50000131  1.0
  As  As16  1  0.25859327  0.03563406  0.50000018  1.0
  As  As17  1  0.96443832  0.22293562  0.50000094  1.0
  As  As18  1  0.07251501  0.62213999  -0.00000014  1.0
  As  As19  1  0.37799487  0.45038143  -0.00000060  1.0
  As  As20  1  0.54965952  0.92762807  -0.00000077  1.0

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