Tm3Hf5(Si4Mo)2

High-Entropy Materials HEA

MP-ID: mp-3292849 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Tm3Hf5(Si4Mo)2

MP-ID

mp-3292849

Elements

Sites

Density

9.4270

g/cm³

Volume

639.70

Å³

Cell a

7.0456

Cell b

7.0376

Cell c

12.9015

α Angle

90.00

β Angle

90.00

γ Angle

89.90

Space Group

P2_1

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
17.80	4.9835	1.5	(1,1,0)
17.83	4.9748	1.7	(1,-1,0)
22.55	3.9437	1.8	(1,1,2)
22.57	3.9394	1.8	(1,-1,2)
24.25	3.6707	5.0	(1,0,3)
24.25	3.6696	5.4	(0,1,3)
25.28	3.5228	11.2	(2,0,0)
25.31	3.5188	10.8	(0,2,0)
26.22	3.3984	37.3	(2,0,1)
26.25	3.3948	37.0	(0,2,1)
27.39	3.2558	33.5	(1,1,3)
27.41	3.2534	34.1	(1,-1,3)
28.88	3.0918	49.7	(2,0,2)
28.90	3.0891	49.0	(0,2,2)
29.16	3.0623	12.4	(2,1,1)
29.18	3.0603	13.5	(1,2,1)
29.20	3.0582	11.8	(2,-1,1)
29.22	3.0563	12.3	(1,-2,1)
30.48	2.9327	18.8	(1,0,4)
30.49	2.9321	18.4	(0,1,4)
31.59	2.8323	9.6	(2,1,2)
31.61	2.8307	8.4	(1,2,2)
31.63	2.8291	8.8	(2,-1,2)
31.64	2.8275	8.7	(1,-2,2)

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Energy Properties

Formation Energy/atom

-0.84567

eV/atom

Energy/atom

-26.03757

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.0376

eV/atom

Volume/atom

17.77

Å³

c/a Ratio

1.8311

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2590

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4673

J/mol·K

Ω Parameter

0.5801

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.492%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3426

smaller = more stable mixing

VEC

5.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.363

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9082

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjcb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292849

Reference Citation

The crystal structure and related material properties of Tm3Hf5(Si4Mo)2 were obtained from the Materials Project database (MP-ID: mp-3292849, 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_Tm3Hf5(Si4Mo)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04557096
_cell_length_b   7.03760010
_cell_length_c   12.90145357
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.90017078
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm3Hf5(Si4Mo)2
_chemical_formula_sum   'Tm6 Hf10 Si16 Mo4'
_cell_volume   639.70355364
_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  0.49904024  0.15423121  0.53447625  1.0
  Tm  Tm1  1  0.50095976  0.84576879  0.03447625  1.0
  Tm  Tm2  1  0.65643287  0.00144719  0.28358463  1.0
  Tm  Tm3  1  0.34356713  0.99855281  0.78358463  1.0
  Tm  Tm4  1  0.84584062  0.50169156  0.96684539  1.0
  Tm  Tm5  1  0.15415938  0.49830844  0.46684539  1.0
  Hf  Hf6  1  0.99539355  0.65322227  0.71505637  1.0
  Hf  Hf7  1  0.00460645  0.34677773  0.21505637  1.0
  Hf  Hf8  1  0.49390879  0.35528748  0.12549060  1.0
  Hf  Hf9  1  0.50609121  0.64471252  0.62549060  1.0
  Hf  Hf10  1  0.85748884  0.00751584  0.87448014  1.0
  Hf  Hf11  1  0.14251116  0.99248416  0.37448014  1.0
  Hf  Hf12  1  0.64503611  0.50372632  0.37437486  1.0
  Hf  Hf13  1  0.35496389  0.49627368  0.87437486  1.0
  Hf  Hf14  1  0.00598012  0.85568056  0.12551926  1.0
  Hf  Hf15  1  0.99401988  0.14431944  0.62551926  1.0
  Si  Si16  1  0.80053811  0.14639886  0.07054191  1.0
  Si  Si17  1  0.19946189  0.85360114  0.57054191  1.0
  Si  Si18  1  0.64734131  0.70238440  0.81670278  1.0
  Si  Si19  1  0.35265869  0.29761560  0.31670278  1.0
  Si  Si20  1  0.85887698  0.20555218  0.43112515  1.0
  Si  Si21  1  0.14112302  0.79444782  0.93112515  1.0
  Si  Si22  1  0.70822582  0.63910991  0.18144652  1.0
  Si  Si23  1  0.29177418  0.36089009  0.68144652  1.0
  Si  Si24  1  0.55246410  0.20408057  0.93461596  1.0
  Si  Si25  1  0.44753590  0.79591943  0.43461596  1.0
  Si  Si26  1  0.70394525  0.94672145  0.68441926  1.0
  Si  Si27  1  0.29605475  0.05327855  0.18441926  1.0
  Si  Si28  1  0.79872421  0.45045230  0.56642305  1.0
  Si  Si29  1  0.20127579  0.54954770  0.06642305  1.0
  Si  Si30  1  0.95059756  0.69679253  0.31454208  1.0
  Si  Si31  1  0.04940244  0.30320747  0.81454208  1.0
  Mo  Mo32  1  0.67815296  0.32686453  0.74993360  1.0
  Mo  Mo33  1  0.32184704  0.67313547  0.24993360  1.0
  Mo  Mo34  1  0.82583211  0.82126111  0.50042319  1.0
  Mo  Mo35  1  0.17416789  0.17873889  0.00042319  1.0

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