Tb8Dy2B2I15

High-Entropy Materials HEA

MP-ID: mp-3292827 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Tb8Dy2B2I15

MP-ID

mp-3292827

Elements

Sites

Density

6.2631

g/cm³

Volume

933.68

Å³

Cell a

9.5833

Cell b

10.3608

Cell c

11.2664

α Angle

91.71

β Angle

114.39

γ Angle

110.56

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
8.81	10.0428	26.1	(0,0,1)
9.31	9.4952	4.7	(0,1,0)
10.57	8.3708	19.1	(1,0,-1)
11.06	8.0022	21.7	(1,0,0)
11.26	7.8568	4.5	(1,-1,0)
11.44	7.7366	8.2	(0,1,-1)
12.25	7.2255	3.3	(1,-1,-1)
14.09	6.2863	3.2	(0,1,1)
15.75	5.6280	2.5	(1,1,-1)
16.04	5.5253	3.4	(1,0,-2)
16.12	5.4985	4.4	(1,-1,1)
17.11	5.1837	1.5	(1,1,0)
17.66	5.0214	3.9	(0,0,2)
18.17	4.8831	3.0	(1,-1,-2)
18.66	4.7546	1.5	(2,-1,-1)
18.97	4.6787	2.1	(0,2,-1)
18.98	4.6749	5.7	(1,1,-2)
19.08	4.6514	3.2	(1,-2,-1)
19.82	4.4784	3.6	(2,0,-1)
20.16	4.4047	2.1	(1,-2,1)
20.36	4.3627	3.3	(2,-1,0)
21.65	4.1048	4.5	(0,1,2)
22.22	4.0011	2.7	(2,0,0)
22.63	3.9284	2.0	(2,-2,0)

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Energy Properties

Formation Energy/atom

-1.38024

eV/atom

Energy/atom

-27.18943

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.1894

eV/atom

Volume/atom

34.58

Å³

c/a Ratio

1.1756

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9973

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.074

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9171

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.757%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7247

smaller = more stable mixing

VEC

6.407

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7737

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjbf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292827

Reference Citation

The crystal structure and related material properties of Tb8Dy2B2I15 were obtained from the Materials Project database (MP-ID: mp-3292827, 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_Tb8Dy2B2I15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.58332755
_cell_length_b   10.36084433
_cell_length_c   11.26641944
_cell_angle_alpha   91.70720539
_cell_angle_beta   114.39293995
_cell_angle_gamma   110.55525555
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb8Dy2B2I15
_chemical_formula_sum   'Tb8 Dy2 B2 I15'
_cell_volume   933.68175283
_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  0.78591746  0.39519082  0.26920135  1.0
  Tb  Tb1  1  0.21408254  0.60480918  0.73079865  1.0
  Tb  Tb2  1  0.66422683  0.75174927  0.82484978  1.0
  Tb  Tb3  1  0.33577317  0.24825073  0.17515022  1.0
  Tb  Tb4  1  0.52290003  0.71559749  0.08774658  1.0
  Tb  Tb5  1  0.47709997  0.28440251  0.91225342  1.0
  Tb  Tb6  1  0.58028641  0.04103799  0.30914749  1.0
  Tb  Tb7  1  0.41971359  0.95896201  0.69085251  1.0
  Dy  Dy8  1  0.70666671  0.06971959  0.04534433  1.0
  Dy  Dy9  1  0.29333329  0.93028041  0.95465567  1.0
  B  B10  1  0.46785001  0.82094685  0.87821614  1.0
  B  B11  1  0.53214999  0.17905315  0.12178386  1.0
  I  I12  1  0.00000000  0.00000000  0.00000000  1.0
  I  I13  1  0.63792570  0.88174090  0.58140669  1.0
  I  I14  1  0.36207430  0.11825910  0.41859331  1.0
  I  I15  1  0.88492189  0.29859201  0.53162794  1.0
  I  I16  1  0.11507811  0.70140799  0.46837206  1.0
  I  I17  1  0.27892563  0.75893940  0.17603170  1.0
  I  I18  1  0.72107437  0.24106060  0.82396830  1.0
  I  I19  1  0.05597198  0.34072835  0.22592926  1.0
  I  I20  1  0.15551623  0.05382243  0.70144991  1.0
  I  I21  1  0.84448377  0.94617757  0.29855009  1.0
  I  I22  1  0.22902931  0.40899366  0.94073520  1.0
  I  I23  1  0.77097069  0.59100634  0.05926480  1.0
  I  I24  1  0.41095441  0.45826218  0.65973183  1.0
  I  I25  1  0.58904559  0.54173782  0.34026817  1.0
  I  I26  1  0.94402802  0.65927165  0.77407074  1.0

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