Tb3AlC3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295369 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

Tb3AlC3

MP-ID

mp-3295369

Elements

Sites

Density

7.0701

g/cm³

Volume

253.56

Å³

Cell a

3.5767

Cell b

7.0869

Cell c

10.0032

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

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
8.84	10.0032	9.2	(0,0,1)
15.32	5.7827	14.8	(0,1,1)
17.73	5.0016	6.7	(0,0,2)
21.75	4.0864	4.3	(0,1,2)
24.89	3.5767	9.1	(1,0,0)
25.13	3.5434	8.6	(0,2,0)
26.46	3.3679	30.6	(1,0,1)
26.69	3.3401	29.8	(0,2,1)
26.74	3.3344	48.3	(0,0,3)
29.36	3.0419	1.6	(1,1,1)
29.61	3.0171	5.4	(0,1,3)
30.73	2.9094	81.2	(1,0,2)
30.93	2.8914	79.2	(0,2,2)
33.29	2.6914	5.9	(1,1,2)
35.67	2.5173	100.0	(1,2,0)
35.91	2.5008	7.0	(0,0,4)
36.82	2.4412	1.2	(1,2,1)
36.85	2.4390	9.8	(1,0,3)
37.02	2.4283	9.5	(0,2,3)
38.16	2.3583	7.3	(0,1,4)
39.06	2.3062	8.0	(1,1,3)
40.10	2.2485	3.6	(1,2,2)
42.31	2.1360	2.5	(0,3,2)
45.13	2.0090	46.2	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.52972

eV/atom

Energy/atom

-19.13730

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.1373

eV/atom

Volume/atom

18.11

Å³

c/a Ratio

2.7968

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0050

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.429

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

2.6315

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.626%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6754

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.837

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmuz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295369

Reference Citation

The crystal structure and related material properties of Tb3AlC3 were obtained from the Materials Project database (MP-ID: mp-3295369, 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_Tb3AlC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57670954
_cell_length_b   7.08684549
_cell_length_c   10.00321686
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3AlC3
_chemical_formula_sum   'Tb6 Al2 C6'
_cell_volume   253.55741844
_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  0.50000000  0.50928940  0.19917273  1.0
  Tb  Tb1  1  0.50000000  0.49071060  0.80082727  1.0
  Tb  Tb2  1  0.50000000  0.99071060  0.19917273  1.0
  Tb  Tb3  1  0.50000000  0.00928940  0.80082727  1.0
  Tb  Tb4  1  0.00000000  0.75000000  0.45804874  1.0
  Tb  Tb5  1  0.00000000  0.25000000  0.54195126  1.0
  Al  Al6  1  0.00000000  0.75000000  0.00759501  1.0
  Al  Al7  1  0.00000000  0.25000000  0.99240499  1.0
  C  C8  1  0.50000000  0.50801961  0.56564403  1.0
  C  C9  1  0.50000000  0.49198039  0.43435597  1.0
  C  C10  1  0.50000000  0.99198039  0.56564403  1.0
  C  C11  1  0.50000000  0.00801961  0.43435597  1.0
  C  C12  1  0.00000000  0.75000000  0.20862665  1.0
  C  C13  1  0.00000000  0.25000000  0.79137335  1.0

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