TmScAlB6

High-Entropy Materials HEA

MP-ID: mp-3292436 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

TmScAlB6

MP-ID

mp-3292436

Elements

Sites

Density

5.7040

g/cm³

Volume

356.02

Å³

Cell a

3.4863

Cell b

9.0037

Cell c

11.3422

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

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
12.55	7.0519	34.8	(0,1,1)
15.63	5.6711	22.7	(0,0,2)
18.49	4.7986	100.0	(0,1,2)
19.72	4.5018	25.7	(0,2,0)
21.23	4.1843	26.9	(0,2,1)
25.26	3.5260	10.1	(0,2,2)
25.55	3.4863	86.2	(1,0,0)
28.56	3.1252	11.6	(1,1,1)
30.09	2.9700	12.7	(1,0,2)
30.82	2.9014	72.1	(0,3,1)
30.89	2.8952	63.8	(0,2,3)
31.55	2.8356	24.4	(0,0,4)
31.73	2.8205	64.6	(1,1,2)
32.48	2.7564	17.0	(1,2,0)
33.12	2.7046	47.4	(0,1,4)
33.46	2.6784	22.7	(1,2,1)
33.79	2.6527	13.2	(0,3,2)
36.24	2.4791	10.0	(1,2,2)
37.48	2.3993	1.7	(0,2,4)
38.29	2.3506	2.8	(0,3,3)
40.06	2.2509	1.5	(0,4,0)
40.45	2.2301	91.9	(1,3,1)
40.50	2.2273	82.4	(1,2,3)
40.87	2.2079	3.7	(0,4,1)

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Energy Properties

Formation Energy/atom

-0.70473

eV/atom

Energy/atom

-11.51915

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.5192

eV/atom

Volume/atom

9.89

Å³

c/a Ratio

3.2534

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

1.1551

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.876%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3110

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.963

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfime

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292436

Reference Citation

The crystal structure and related material properties of TmScAlB6 were obtained from the Materials Project database (MP-ID: mp-3292436, 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_TmScAlB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48627046
_cell_length_b   9.00365854
_cell_length_c   11.34221695
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmScAlB6
_chemical_formula_sum   'Tm4 Sc4 Al4 B24'
_cell_volume   356.02298886
_cell_formula_units_Z   4
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  0.00000000  0.82025733  0.08628927  1.0
  Tm  Tm1  1  0.00000000  0.17974267  0.91371073  1.0
  Tm  Tm2  1  0.00000000  0.32025733  0.41371073  1.0
  Tm  Tm3  1  0.00000000  0.67974267  0.58628927  1.0
  Sc  Sc4  1  0.00000000  0.44418871  0.12779227  1.0
  Sc  Sc5  1  0.00000000  0.55581129  0.87220773  1.0
  Sc  Sc6  1  0.00000000  0.94418871  0.37220773  1.0
  Sc  Sc7  1  0.00000000  0.05581129  0.62779227  1.0
  Al  Al8  1  0.00000000  0.14181468  0.18145334  1.0
  Al  Al9  1  0.00000000  0.85818532  0.81854666  1.0
  Al  Al10  1  0.00000000  0.64181468  0.31854666  1.0
  Al  Al11  1  0.00000000  0.35818532  0.68145334  1.0
  B  B12  1  0.50000000  0.05169353  0.06467940  1.0
  B  B13  1  0.50000000  0.94830647  0.93532060  1.0
  B  B14  1  0.50000000  0.55169353  0.43532060  1.0
  B  B15  1  0.50000000  0.44830647  0.56467940  1.0
  B  B16  1  0.50000000  0.25453998  0.08010047  1.0
  B  B17  1  0.50000000  0.74546002  0.91989953  1.0
  B  B18  1  0.50000000  0.75453998  0.41989953  1.0
  B  B19  1  0.50000000  0.24546002  0.58010047  1.0
  B  B20  1  0.50000000  0.29812042  0.23701929  1.0
  B  B21  1  0.50000000  0.70187958  0.76298071  1.0
  B  B22  1  0.50000000  0.79812042  0.26298071  1.0
  B  B23  1  0.50000000  0.20187958  0.73701929  1.0
  B  B24  1  0.50000000  0.12991622  0.31901907  1.0
  B  B25  1  0.50000000  0.87008378  0.68098093  1.0
  B  B26  1  0.50000000  0.62991622  0.18098093  1.0
  B  B27  1  0.50000000  0.37008378  0.81901907  1.0
  B  B28  1  0.50000000  0.47931784  0.28669092  1.0
  B  B29  1  0.50000000  0.52068216  0.71330908  1.0
  B  B30  1  0.50000000  0.97931784  0.21330908  1.0
  B  B31  1  0.50000000  0.02068216  0.78669092  1.0
  B  B32  1  0.50000000  0.09880006  0.47297019  1.0
  B  B33  1  0.50000000  0.90119994  0.52702981  1.0
  B  B34  1  0.50000000  0.59880006  0.02702981  1.0
  B  B35  1  0.50000000  0.40119994  0.97297019  1.0

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