Tb(AlC)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-972049 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Tb(AlC)3

MP-ID

mp-972049

Elements

Sites

Density

5.2163

g/cm³

Volume

175.66

Å³

Cell a

3.4231

Cell b

3.4231

Cell c

17.3105

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
10.22	8.6552	100.0	(0,0,0,2)
20.52	4.3276	24.7	(0,0,0,4)
30.15	2.9645	6.0	(0,1,-1,0)
30.15	2.9645	6.0	(1,-1,0,0)
30.15	2.9645	6.0	(1,0,-1,0)
31.00	2.8851	7.8	(0,0,0,6)
31.91	2.8045	32.5	(0,1,-1,2)
31.91	2.8045	32.5	(1,-1,0,2)
31.91	2.8045	32.5	(1,0,-1,2)
36.75	2.4457	21.4	(0,1,-1,4)
36.75	2.4457	21.4	(1,-1,0,4)
36.75	2.4457	21.4	(1,0,-1,4)
40.04	2.2518	2.0	(0,1,-1,5)
40.04	2.2518	3.9	(1,0,-1,5)
41.74	2.1638	14.8	(0,0,0,8)
43.78	2.0676	13.5	(0,1,-1,6)
43.78	2.0676	27.0	(1,0,-1,6)
52.35	1.7478	3.6	(0,1,-1,8)
52.35	1.7478	3.6	(1,-1,0,8)
52.35	1.7478	3.6	(1,0,-1,8)
52.89	1.7311	1.5	(0,0,0,10)
53.54	1.7115	8.4	(1,-2,1,0)
53.54	1.7115	8.4	(1,1,-2,0)
53.54	1.7115	8.4	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.43824

eV/atom

Energy/atom

-12.04745

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.0475

eV/atom

Volume/atom

12.55

Å³

c/a Ratio

5.0570

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Al · 0.429

Element Family

PostTransition-Noble

Solute Fraction

0.571

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.8066

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.931%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5540

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.510

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.640

Family

Al-rich Multi-Component

Matrix Element

Al · 0.429

Related Tasks

Related computation task IDs (5)

aaadnora aaadsmfa aaaeloxg aaaetods aaafxaeg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972049

Reference Citation

The crystal structure and related material properties of Tb(AlC)3 were obtained from the Materials Project database (MP-ID: mp-972049, 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_Tb(AlC)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42307131
_cell_length_b   3.42307400
_cell_length_c   17.31045075
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999342
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb(AlC)3
_chemical_formula_sum   'Tb2 Al6 C6'
_cell_volume   175.65935009
_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  0.00000000  -0.00000000  -0.00000000  1.0
  Tb  Tb1  1  0.00000000  -0.00000000  0.50000000  1.0
  Al  Al2  1  0.33332761  0.66665722  0.13455479  1.0
  Al  Al3  1  0.66666537  0.33332675  0.25000000  1.0
  Al  Al4  1  0.33332761  0.66665722  0.36544421  1.0
  Al  Al5  1  0.66667239  0.33334178  0.63455579  1.0
  Al  Al6  1  0.33333563  0.66667225  0.75000000  1.0
  Al  Al7  1  0.66667239  0.33334178  0.86544521  1.0
  C  C8  1  0.66666590  0.33332880  0.09407441  1.0
  C  C9  1  0.33332963  0.66666126  0.25000000  1.0
  C  C10  1  0.66666590  0.33332880  0.40592659  1.0
  C  C11  1  0.33333510  0.66667120  0.59407341  1.0
  C  C12  1  0.66667137  0.33333874  0.75000000  1.0
  C  C13  1  0.33333510  0.66667120  0.90592559  1.0

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