TbSm6BeI12

High-Entropy Materials HEA

MP-ID: mp-3292559 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

TbSm6BeI12

MP-ID

mp-3292559

Elements

Sites

Density

5.5599

g/cm³

Volume

774.42

Å³

Cell a

9.8034

Cell b

9.8034

Cell c

9.8034

α Angle

107.47

β Angle

107.47

γ Angle

107.47

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
10.47	8.4474	2.9	(1,0,0)
11.19	7.9043	16.6	(1,0,-1)
15.35	5.7717	7.9	(1,1,-1)
19.04	4.6613	6.6	(2,0,-1)
19.45	4.5636	1.9	(2,-1,-1)
21.03	4.2237	1.7	(2,0,0)
22.50	3.9522	2.7	(2,0,-2)
23.89	3.7252	3.8	(2,1,-1)
24.87	3.5798	12.7	(2,1,-2)
24.88	3.5781	2.3	(1,1,1)
27.36	3.2597	12.1	(2,1,0)
28.80	3.0998	100.0	(3,0,-1)
29.63	3.0145	6.2	(3,0,-2)
29.91	2.9876	2.8	(3,-1,-2)
30.99	2.8858	3.4	(2,2,-2)
33.04	2.7108	6.3	(3,1,-2)
33.78	2.6532	6.3	(3,-2,-2)
34.04	2.6335	4.5	(2,1,1)
35.70	2.5153	6.2	(3,1,-3)
36.85	2.4391	2.1	(4,-1,-1)
38.63	2.3306	1.2	(4,0,-2)
39.29	2.2933	1.1	(4,0,-1)
41.18	2.1923	36.1	(4,-1,-3)
41.19	2.1915	35.0	(3,2,-1)

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Energy Properties

Formation Energy/atom

-1.39147

eV/atom

Energy/atom

-26.82477

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.8248

eV/atom

Volume/atom

38.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9903

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.767%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7150

smaller = more stable mixing

VEC

5.350

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292559

Reference Citation

The crystal structure and related material properties of TbSm6BeI12 were obtained from the Materials Project database (MP-ID: mp-3292559, 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_TbSm6BeI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.80343109
_cell_length_b   9.80343045
_cell_length_c   9.80343075
_cell_angle_alpha   107.46822270
_cell_angle_beta   107.46822872
_cell_angle_gamma   107.46822894
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbSm6BeI12
_chemical_formula_sum   'Tb1 Sm6 Be1 I12'
_cell_volume   774.41644732
_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  0.50000000  0.50000000  0.50000000  1.0
  Sm  Sm1  1  0.90034407  0.69712365  0.97151618  1.0
  Sm  Sm2  1  0.97151618  0.90034407  0.69712365  1.0
  Sm  Sm3  1  0.69712365  0.97151618  0.90034407  1.0
  Sm  Sm4  1  0.09965593  0.30287635  0.02848382  1.0
  Sm  Sm5  1  0.02848382  0.09965593  0.30287635  1.0
  Sm  Sm6  1  0.30287635  0.02848382  0.09965593  1.0
  Be  Be7  1  0.00000000  0.00000000  0.00000000  1.0
  I  I8  1  0.77042573  0.31806225  0.92488149  1.0
  I  I9  1  0.92488149  0.77042573  0.31806225  1.0
  I  I10  1  0.31806225  0.92488149  0.77042573  1.0
  I  I11  1  0.22957427  0.68193775  0.07511851  1.0
  I  I12  1  0.07511851  0.22957427  0.68193775  1.0
  I  I13  1  0.68193775  0.07511851  0.22957427  1.0
  I  I14  1  0.52832510  0.60842024  0.83866611  1.0
  I  I15  1  0.83866611  0.52832510  0.60842024  1.0
  I  I16  1  0.60842024  0.83866611  0.52832510  1.0
  I  I17  1  0.47167490  0.39157976  0.16133389  1.0
  I  I18  1  0.16133389  0.47167490  0.39157976  1.0
  I  I19  1  0.39157976  0.16133389  0.47167490  1.0

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