Tm(Hf5Bi6)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292340 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

Tm(Hf5Bi6)3

MP-ID

mp-3292340

Elements

Sites

Density

12.3904

g/cm³

Volume

885.58

Å³

Cell a

10.7954

Cell b

10.7954

Cell c

7.5990

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4mm

Point Group

4mm

Crystal System

Tetragonal

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
11.65	7.5990	13.8	(0,0,1)
16.46	5.3854	4.7	(1,1,1)
20.18	4.4005	4.5	(2,0,1)
21.81	4.0750	1.1	(2,1,1)
23.41	3.7995	3.5	(0,0,2)
24.84	3.5840	7.1	(1,0,2)
26.10	3.4138	4.4	(3,1,0)
26.13	3.4107	10.4	(2,2,1)
27.42	3.2522	10.0	(3,0,1)
28.67	3.1140	28.9	(3,1,1)
29.93	2.9857	20.1	(2,1,2)
32.13	2.7857	100.0	(3,2,1)
33.20	2.6988	39.0	(4,0,0)
33.27	2.6927	85.3	(2,2,2)
34.32	2.6127	89.4	(3,0,2)
35.27	2.5445	35.5	(3,3,0)
35.29	2.5432	16.9	(4,0,1)
35.35	2.5394	1.7	(3,1,2)
35.44	2.5330	2.4	(0,0,3)
36.29	2.4754	66.9	(4,1,1)
36.43	2.4660	5.4	(1,0,3)
37.41	2.4041	16.3	(1,1,3)
38.27	2.3517	10.8	(3,2,2)
39.16	2.3006	47.2	(4,2,1)

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Energy Properties

Formation Energy/atom

-0.26942

eV/atom

Energy/atom

-52.19393

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-52.1939

eV/atom

Volume/atom

26.05

Å³

c/a Ratio

0.7039

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0179

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.529

Element Family

PostTransition-Noble

Solute Fraction

0.471

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8014

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6631

J/mol·K

Ω Parameter

1.4586

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.661%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3610

smaller = more stable mixing

VEC

4.794

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.612

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7295

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.594

Family

Bi-rich Multi-Component

Matrix Element

Bi · 0.529

Related Tasks

Related computation task IDs (1)

aaahfiim

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292340

Reference Citation

The crystal structure and related material properties of Tm(Hf5Bi6)3 were obtained from the Materials Project database (MP-ID: mp-3292340, 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_Tm(Hf5Bi6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.79536862
_cell_length_b   10.79536862
_cell_length_c   7.59896664
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm(Hf5Bi6)3
_chemical_formula_sum   'Tm1 Hf15 Bi18'
_cell_volume   885.58344831
_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  0.75000000  0.75000000  0.07853115  1.0
  Hf  Hf1  1  0.00046583  0.00046583  0.00022766  1.0
  Hf  Hf2  1  0.49953417  0.00046583  0.00022766  1.0
  Hf  Hf3  1  0.00046583  0.49953417  0.00022766  1.0
  Hf  Hf4  1  0.49953417  0.49953417  0.00022766  1.0
  Hf  Hf5  1  0.75000000  0.10452311  0.15453035  1.0
  Hf  Hf6  1  0.75000000  0.39547589  0.15453035  1.0
  Hf  Hf7  1  0.10452311  0.75000000  0.15453035  1.0
  Hf  Hf8  1  0.39547589  0.75000000  0.15453035  1.0
  Hf  Hf9  1  0.25000000  0.25000000  0.43264188  1.0
  Hf  Hf10  1  0.75000000  0.75000000  0.56482124  1.0
  Hf  Hf11  1  0.60446244  0.24999900  0.84420524  1.0
  Hf  Hf12  1  0.89553856  0.25000000  0.84420524  1.0
  Hf  Hf13  1  0.24999900  0.60446244  0.84420524  1.0
  Hf  Hf14  1  0.25000000  0.89553856  0.84420524  1.0
  Hf  Hf15  1  0.25000000  0.25000000  0.92422021  1.0
  Bi  Bi16  1  0.25000000  0.01644117  0.19386201  1.0
  Bi  Bi17  1  0.01644117  0.25000000  0.19386201  1.0
  Bi  Bi18  1  0.48355783  0.24999900  0.19386201  1.0
  Bi  Bi19  1  0.24999900  0.48355783  0.19386201  1.0
  Bi  Bi20  1  0.58156289  0.58156289  0.35280804  1.0
  Bi  Bi21  1  0.91843711  0.58156289  0.35280804  1.0
  Bi  Bi22  1  0.91843711  0.91843711  0.35280804  1.0
  Bi  Bi23  1  0.58156289  0.91843711  0.35280804  1.0
  Bi  Bi24  1  0.75000000  0.25000000  0.49840067  1.0
  Bi  Bi25  1  0.25000000  0.75000000  0.49840067  1.0
  Bi  Bi26  1  0.41509356  0.08490644  0.65108472  1.0
  Bi  Bi27  1  0.08490644  0.08490644  0.65108472  1.0
  Bi  Bi28  1  0.08490644  0.41509356  0.65108472  1.0
  Bi  Bi29  1  0.41509356  0.41509356  0.65108472  1.0
  Bi  Bi30  1  0.75000000  0.51352634  0.80403077  1.0
  Bi  Bi31  1  0.51352634  0.75000000  0.80403077  1.0
  Bi  Bi32  1  0.98647366  0.75000000  0.80403077  1.0
  Bi  Bi33  1  0.75000000  0.98647366  0.80403077  1.0

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