TbThScAl3

高熵材料 HEA

MP-ID: mp-3293983 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

TbThScAl3

MP-ID

mp-3293983

Elements

Sites

Density

6.3089

g/cm³

Volume

272.08

Å³

Cell a

5.8361

Cell b

5.8362

Cell c

9.2242

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
9.59	9.2242	24.9	(0,0,0,1)
17.55	5.0543	35.6	(1,-1,0,0)
17.55	5.0542	35.6	(0,1,-1,0)
17.55	5.0542	35.6	(1,0,-1,0)
19.24	4.6121	100.0	(0,0,0,2)
20.03	4.4325	21.2	(1,-1,0,1)
20.03	4.4325	5.2	(1,0,-1,1)
20.03	4.4325	5.2	(1,-1,0,-1)
20.03	4.4325	21.2	(0,1,-1,1)
20.03	4.4324	5.2	(0,1,-1,-1)
20.03	4.4324	21.2	(1,0,-1,-1)
26.16	3.4069	15.9	(1,-1,0,2)
26.16	3.4069	4.0	(1,0,-1,2)
26.16	3.4069	15.9	(0,1,-1,2)
26.16	3.4068	4.0	(0,1,-1,-2)
26.16	3.4068	4.0	(1,-1,0,-2)
26.16	3.4068	15.9	(1,0,-1,-2)
30.64	2.9181	84.8	(1,-2,1,0)
30.64	2.9181	84.8	(2,-1,-1,0)
30.64	2.9180	84.8	(1,1,-2,0)
32.17	2.7822	1.8	(1,-2,1,1)
32.17	2.7822	1.8	(2,-1,-1,1)
32.17	2.7822	1.8	(1,-2,1,-1)
32.17	2.7822	1.8	(2,-1,-1,-1)

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Energy Properties

Formation Energy/atom

-0.45645

eV/atom

Energy/atom

-23.17253

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.1725

eV/atom

Volume/atom

22.67

Å³

c/a Ratio

1.5805

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0255

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

1.4390

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.905%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1949

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfktr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293983

Reference Citation

The crystal structure and related material properties of TbThScAl3 were obtained from the Materials Project database (MP-ID: mp-3293983, 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_TbThScAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83611503
_cell_length_b   5.83615150
_cell_length_c   9.22416945
_cell_angle_alpha   90.00039262
_cell_angle_beta   89.99881795
_cell_angle_gamma   120.00095685
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbThScAl3
_chemical_formula_sum   'Tb2 Th2 Sc2 Al6'
_cell_volume   272.08469774
_cell_formula_units_Z   2
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  0.66666676  0.33333278  0.44170202  1.0
  Tb  Tb1  1  0.33333324  0.66666722  0.55829798  1.0
  Th  Th2  1  0.33332973  0.66666470  0.94317946  1.0
  Th  Th3  1  0.66667027  0.33333530  0.05682054  1.0
  Sc  Sc4  1  0.00000000  0.00000000  0.50000000  1.0
  Sc  Sc5  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al6  1  0.65261142  0.82630488  0.25180372  1.0
  Al  Al7  1  0.17369473  0.82630633  0.25180285  1.0
  Al  Al8  1  0.17369534  0.34738802  0.25180278  1.0
  Al  Al9  1  0.34738858  0.17369512  0.74819628  1.0
  Al  Al10  1  0.82630527  0.17369367  0.74819715  1.0
  Al  Al11  1  0.82630466  0.65261198  0.74819722  1.0

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