Tb2Dy2B4I5

High-Entropy Materials HEA

MP-ID: mp-3296000 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Tb2Dy2B4I5

MP-ID

mp-3296000

Elements

Sites

Density

5.8002

g/cm³

Volume

378.08

Å³

Cell a

9.6490

Cell b

9.6490

Cell c

9.7746

α Angle

76.02

β Angle

76.02

γ Angle

25.39

Space Group

C2/m

Point Group

2/m

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
9.34	9.4701	30.2	(0,0,1)
9.70	9.1198	13.5	(1,1,0)
15.06	5.8814	10.7	(1,1,-1)
18.74	4.7350	3.0	(0,0,2)
18.86	4.7060	2.2	(1,1,2)
19.40	4.5752	13.4	(2,2,1)
21.51	4.1311	4.9	(1,0,0)
23.66	3.7605	6.1	(2,2,-1)
26.01	3.4261	3.5	(2,1,1)
27.85	3.2032	100.0	(1,0,2)
28.56	3.1250	8.1	(2,1,-1)
29.38	3.0399	28.5	(3,3,0)
29.48	3.0298	1.6	(1,0,-2)
29.63	3.0146	1.2	(2,1,2)
30.40	2.9407	11.8	(2,2,-2)
30.77	2.9062	12.3	(3,3,2)
31.96	2.8000	4.3	(3,2,1)
31.96	2.8000	4.3	(2,3,1)
32.22	2.7779	1.8	(1,1,-3)
32.37	2.7657	22.4	(3,2,0)
34.79	2.5790	5.1	(1,0,3)
35.48	2.5300	2.8	(3,2,-1)
35.57	2.5242	4.2	(3,3,3)
36.78	2.4435	21.8	(1,1,4)

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Energy Properties

Formation Energy/atom

-1.20933

eV/atom

Energy/atom

-22.63974

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6397

eV/atom

Volume/atom

29.08

Å³

c/a Ratio

1.0130

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

I · 0.385

Element Family

Metalloid-Nonmetal

Solute Fraction

0.615

Interstitial Fraction

0.308

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3061

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8590

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.773%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6214

smaller = more stable mixing

VEC

5.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9422

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfntg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296000

Reference Citation

The crystal structure and related material properties of Tb2Dy2B4I5 were obtained from the Materials Project database (MP-ID: mp-3296000, 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_Tb2Dy2B4I5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.64900507
_cell_length_b   9.64900491
_cell_length_c   9.77461657
_cell_angle_alpha   76.01731639
_cell_angle_beta   76.01731741
_cell_angle_gamma   25.39208689
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Dy2B4I5
_chemical_formula_sum   'Tb2 Dy2 B4 I5'
_cell_volume   378.07891394
_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
  Tb  Tb0  1  0.12884471  0.12884471  0.93490245  1.0
  Tb  Tb1  1  0.87326463  0.87326463  0.06354240  1.0
  Dy  Dy2  1  0.50207567  0.50207567  0.75668017  1.0
  Dy  Dy3  1  0.50004946  0.50004946  0.24199719  1.0
  B  B4  1  0.31533092  0.68676758  0.99934738  1.0
  B  B5  1  0.68676758  0.31533092  0.99934738  1.0
  B  B6  1  0.00149015  0.00149015  0.10082020  1.0
  B  B7  1  0.00060289  0.00060289  0.89785826  1.0
  I  I8  1  0.67322774  0.67322774  0.68699779  1.0
  I  I9  1  0.32896348  0.32896348  0.31084142  1.0
  I  I10  1  0.32792380  0.32792380  0.85549582  1.0
  I  I11  1  0.67432924  0.67432924  0.14314548  1.0
  I  I12  1  0.00142774  0.00142774  0.49922406  1.0

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