Tm3Ni8MoP6

High-Entropy Materials HEA

MP-ID: mp-3292805 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Tm3Ni8MoP6

MP-ID

mp-3292805

Elements

Sites

Density

8.7565

g/cm³

Volume

477.17

Å³

Cell a

3.7123

Cell b

10.5354

Cell c

12.2005

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

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
11.10	7.9739	1.3	(0,1,1)
18.34	4.8362	2.3	(0,2,1)
21.85	4.0668	3.4	(0,0,3)
22.30	3.9869	7.4	(0,2,2)
25.07	3.5516	9.2	(1,0,1)
25.44	3.5013	3.9	(1,1,0)
26.41	3.3748	5.6	(0,3,1)
26.48	3.3655	3.9	(1,1,1)
28.14	3.1713	2.9	(1,0,2)
29.28	3.0501	6.1	(0,0,4)
29.35	3.0435	12.2	(0,3,2)
30.35	2.9448	5.9	(1,2,1)
30.51	2.9298	1.9	(0,1,4)
33.72	2.6580	8.1	(0,3,3)
33.78	2.6534	5.5	(1,1,3)
34.04	2.6339	1.5	(0,4,0)
34.85	2.5745	2.3	(0,4,1)
35.18	2.5512	2.2	(1,3,0)
35.96	2.4972	10.8	(1,3,1)
36.83	2.4401	2.5	(0,0,5)
36.96	2.4321	10.6	(1,2,3)
37.18	2.4181	4.1	(0,4,2)
37.85	2.3772	4.3	(0,1,5)
38.19	2.3567	38.0	(1,0,4)

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Energy Properties

Formation Energy/atom

-1.02088

eV/atom

Energy/atom

-16.64873

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.6487

eV/atom

Volume/atom

13.25

Å³

c/a Ratio

3.2865

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

0.7382

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.196%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3197

smaller = more stable mixing

VEC

8.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.864

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjaj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292805

Reference Citation

The crystal structure and related material properties of Tm3Ni8MoP6 were obtained from the Materials Project database (MP-ID: mp-3292805, 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_Tm3Ni8MoP6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71233054
_cell_length_b   10.53540252
_cell_length_c   12.20050493
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm3Ni8MoP6
_chemical_formula_sum   'Tm6 Ni16 Mo2 P12'
_cell_volume   477.17268598
_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
  Tm  Tm0  1  0.00000000  0.50000000  0.52430397  1.0
  Tm  Tm1  1  0.50000000  0.00000000  0.47569603  1.0
  Tm  Tm2  1  0.50000000  0.81985941  0.20840851  1.0
  Tm  Tm3  1  0.50000000  0.18014059  0.20840851  1.0
  Tm  Tm4  1  0.00000000  0.68014059  0.79159149  1.0
  Tm  Tm5  1  0.00000000  0.31985941  0.79159149  1.0
  Ni  Ni6  1  0.50000000  0.50000000  0.70000844  1.0
  Ni  Ni7  1  0.00000000  0.00000000  0.29999156  1.0
  Ni  Ni8  1  0.00000000  0.50000000  0.98467021  1.0
  Ni  Ni9  1  0.50000000  0.00000000  0.01532979  1.0
  Ni  Ni10  1  0.50000000  0.33296460  0.98777659  1.0
  Ni  Ni11  1  0.50000000  0.66703540  0.98777659  1.0
  Ni  Ni12  1  0.00000000  0.16703540  0.01222341  1.0
  Ni  Ni13  1  0.00000000  0.83296460  0.01222341  1.0
  Ni  Ni14  1  0.50000000  0.30414029  0.42770473  1.0
  Ni  Ni15  1  0.50000000  0.69585971  0.42770473  1.0
  Ni  Ni16  1  0.00000000  0.19585971  0.57229527  1.0
  Ni  Ni17  1  0.00000000  0.80414029  0.57229527  1.0
  Ni  Ni18  1  0.50000000  0.87809475  0.70999559  1.0
  Ni  Ni19  1  0.50000000  0.12190525  0.70999559  1.0
  Ni  Ni20  1  0.00000000  0.62190525  0.29000441  1.0
  Ni  Ni21  1  0.00000000  0.37809475  0.29000441  1.0
  Mo  Mo22  1  0.50000000  0.50000000  0.15319559  1.0
  Mo  Mo23  1  0.00000000  0.00000000  0.84680441  1.0
  P  P24  1  0.50000000  0.50000000  0.87711771  1.0
  P  P25  1  0.00000000  0.00000000  0.12288229  1.0
  P  P26  1  0.50000000  0.50000000  0.34939850  1.0
  P  P27  1  0.00000000  0.00000000  0.65060150  1.0
  P  P28  1  0.50000000  0.31484260  0.61388012  1.0
  P  P29  1  0.50000000  0.68515740  0.61388012  1.0
  P  P30  1  0.00000000  0.18515740  0.38611988  1.0
  P  P31  1  0.00000000  0.81484260  0.38611988  1.0
  P  P32  1  0.50000000  0.84364363  0.89253741  1.0
  P  P33  1  0.50000000  0.15635637  0.89253741  1.0
  P  P34  1  0.00000000  0.65635637  0.10746259  1.0
  P  P35  1  0.00000000  0.34364363  0.10746259  1.0

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