Tm5Ni7(PRu)12

High-Entropy Materials HEA

MP-ID: mp-3292147 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tm5Ni7(PRu)12

MP-ID

mp-3292147

Elements

Sites

Density

9.4934

g/cm³

Volume

496.77

Å³

Cell a

12.2766

Cell b

12.1966

Cell c

3.8235

α Angle

90.00

β Angle

90.00

γ Angle

119.81

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
8.35	10.5865	1.3	(1,-1,0)
8.35	10.5831	1.3	(0,1,0)
14.44	6.1361	1.0	(1,1,0)
22.10	4.0231	2.6	(3,-1,0)
22.10	4.0221	2.2	(2,1,0)
22.16	4.0109	2.2	(1,2,0)
22.26	3.9937	1.3	(2,-3,0)
22.26	3.9932	1.3	(1,-3,0)
23.26	3.8235	3.1	(0,0,1)
24.74	3.5987	4.0	(1,0,1)
24.76	3.5962	7.8	(1,-1,1)
24.76	3.5960	6.8	(0,1,1)
27.48	3.2454	4.6	(2,-1,1)
27.49	3.2451	8.7	(1,1,1)
27.53	3.2395	5.4	(1,-2,1)
29.10	3.0691	15.3	(4,-2,0)
29.11	3.0681	13.1	(2,2,0)
29.29	3.0491	15.2	(2,-4,0)
30.26	2.9533	1.3	(4,-1,0)
30.27	2.9528	2.9	(3,1,0)
30.38	2.9420	1.8	(4,-3,0)
30.39	2.9409	1.2	(1,3,0)
30.49	2.9317	1.2	(3,-4,0)
30.50	2.9311	1.0	(1,-4,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.94880

eV/atom

Energy/atom

-19.63204

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6320

eV/atom

Volume/atom

13.80

Å³

c/a Ratio

0.3115

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6778

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3250

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0161

J/mol·K

Ω Parameter

9.6429

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.923%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3240

smaller = more stable mixing

VEC

8.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.786

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9558

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfibb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292147

Reference Citation

The crystal structure and related material properties of Tm5Ni7(PRu)12 were obtained from the Materials Project database (MP-ID: mp-3292147, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Tm5Ni7(PRu)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.27660622
_cell_length_b   12.19655270
_cell_length_c   3.82352710
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.80617361
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm5Ni7(PRu)12
_chemical_formula_sum   'Tm5 Ni7 P12 Ru12'
_cell_volume   496.76975655
_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  0.66731399  0.33456715  0.00000000  1.0
  Tm  Tm1  1  0.33404505  0.66805394  0.00000000  1.0
  Tm  Tm2  1  0.82068620  0.00177796  0.50000000  1.0
  Tm  Tm3  1  0.17893640  0.17834408  0.50000000  1.0
  Tm  Tm4  1  0.99716388  0.81865273  0.50000000  1.0
  Ni  Ni5  1  0.63103067  0.80758839  0.00000000  1.0
  Ni  Ni6  1  0.18178872  0.37009672  0.00000000  1.0
  Ni  Ni7  1  0.36796654  0.17494515  0.00000000  1.0
  Ni  Ni8  1  0.19234508  0.82551704  0.00000000  1.0
  Ni  Ni9  1  0.80509672  0.62459834  0.00000000  1.0
  Ni  Ni10  1  0.86925321  0.51297830  0.50000000  1.0
  Ni  Ni11  1  0.99898099  0.99867995  0.00000000  1.0
  P  P12  1  0.63694719  0.00124122  0.00000000  1.0
  P  P13  1  0.36410849  0.36266072  0.00000000  1.0
  P  P14  1  0.99842657  0.63949206  0.00000000  1.0
  P  P15  1  0.68557541  0.51815312  0.50000000  1.0
  P  P16  1  0.83501752  0.31549697  0.50000000  1.0
  P  P17  1  0.32072697  0.83645778  0.50000000  1.0
  P  P18  1  0.51466635  0.67622152  0.50000000  1.0
  P  P19  1  0.17257998  0.00004344  0.00000000  1.0
  P  P20  1  0.82512430  0.82394254  0.00000000  1.0
  P  P21  1  0.00273145  0.17597439  0.00000000  1.0
  P  P22  1  0.48114010  0.16300577  0.50000000  1.0
  P  P23  1  0.16511383  0.48984526  0.50000000  1.0
  Ru  Ru24  1  0.48167197  0.35112445  0.50000000  1.0
  Ru  Ru25  1  0.64133932  0.12673947  0.50000000  1.0
  Ru  Ru26  1  0.12568288  0.65374959  0.50000000  1.0
  Ru  Ru27  1  0.34902402  0.47829555  0.50000000  1.0
  Ru  Ru28  1  0.51959805  0.86717646  0.50000000  1.0
  Ru  Ru29  1  0.71751714  0.72074735  0.50000000  1.0
  Ru  Ru30  1  0.01066694  0.28829512  0.50000000  1.0
  Ru  Ru31  1  0.44556158  0.99396656  0.00000000  1.0
  Ru  Ru32  1  0.54949101  0.54943686  0.00000000  1.0
  Ru  Ru33  1  0.00688658  0.45531481  0.00000000  1.0
  Ru  Ru34  1  0.82615853  0.19758650  0.00000000  1.0
  Ru  Ru35  1  0.27963536  0.99923376  0.50000000  1.0

Get direct link