Tb12Al3Zn9C4

High-Entropy Materials HEA

MP-ID: mp-3292638 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Tb12Al3Zn9C4

MP-ID

mp-3292638

Elements

Sites

Density

7.9888

g/cm³

Volume

545.58

Å³

Cell a

9.1865

Cell b

9.1570

Cell c

9.1572

α Angle

60.00

β Angle

60.11

γ Angle

60.11

Space Group

R-3m

Point Group

-3m

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
11.78	7.5130	24.7	(1,0,0)
11.83	7.4808	6.5	(0,1,0)
11.83	7.4808	6.5	(0,0,1)
11.83	7.4807	6.5	(1,1,1)
19.32	4.5934	9.5	(1,-1,0)
19.32	4.5933	9.5	(1,0,-1)
19.32	4.5932	9.5	(2,1,1)
19.39	4.5786	3.3	(1,1,2)
19.39	4.5786	3.3	(0,1,-1)
19.39	4.5785	3.3	(1,2,1)
22.69	3.9190	2.6	(1,-1,-1)
22.69	3.9189	2.6	(2,0,1)
22.69	3.9188	2.6	(2,1,0)
22.74	3.9098	2.8	(0,2,1)
22.74	3.9098	2.8	(0,1,2)
22.74	3.9098	2.8	(1,-1,1)
22.74	3.9097	2.8	(2,1,2)
22.74	3.9097	2.8	(1,1,-1)
22.74	3.9096	2.8	(2,2,1)
22.77	3.9052	7.2	(1,0,2)
22.77	3.9052	7.2	(1,2,2)
22.77	3.9051	7.2	(1,2,0)
23.69	3.7565	1.5	(2,0,0)
23.79	3.7404	1.3	(0,2,0)

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Energy Properties

Formation Energy/atom

-0.51401

eV/atom

Energy/atom

-18.90322

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9032

eV/atom

Volume/atom

19.49

Å³

c/a Ratio

0.9968

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.6002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2452

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3530

J/mol·K

Ω Parameter

1.7914

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.815%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4828

smaller = more stable mixing

VEC

8.607

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.056

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8983

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfity

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292638

Reference Citation

The crystal structure and related material properties of Tb12Al3Zn9C4 were obtained from the Materials Project database (MP-ID: mp-3292638, 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_Tb12Al3Zn9C4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18654268
_cell_length_b   9.15704441
_cell_length_c   9.15720203
_cell_angle_alpha   59.99986071
_cell_angle_beta   60.10670596
_cell_angle_gamma   60.10871263
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb12Al3Zn9C4
_chemical_formula_sum   'Tb12 Al3 Zn9 C4'
_cell_volume   545.58181246
_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  0.44741816  0.44799138  0.05229819  1.0
  Tb  Tb1  1  0.05279068  0.44785681  0.05150122  1.0
  Tb  Tb2  1  0.44742429  0.05229599  0.05228889  1.0
  Tb  Tb3  1  0.05279692  0.05149696  0.44785642  1.0
  Tb  Tb4  1  0.44741754  0.05230273  0.44798942  1.0
  Tb  Tb5  1  0.05279232  0.44785466  0.44785133  1.0
  Tb  Tb6  1  0.80258184  0.80200862  0.19770181  1.0
  Tb  Tb7  1  0.19720932  0.80214319  0.19849878  1.0
  Tb  Tb8  1  0.80257571  0.19770401  0.19771111  1.0
  Tb  Tb9  1  0.19720308  0.19850304  0.80214358  1.0
  Tb  Tb10  1  0.80258246  0.19769727  0.80201058  1.0
  Tb  Tb11  1  0.19720768  0.80214534  0.80214867  1.0
  Al  Al12  1  0.62500000  0.62500000  0.12500000  1.0
  Al  Al13  1  0.62500000  0.12500000  0.62500000  1.0
  Al  Al14  1  0.62500000  0.62500000  0.62500000  1.0
  Zn  Zn15  1  0.82755304  0.82417666  0.52409779  1.0
  Zn  Zn16  1  0.82755167  0.52410507  0.82417348  1.0
  Zn  Zn17  1  0.52252444  0.82582997  0.82582698  1.0
  Zn  Zn18  1  0.82755124  0.82418020  0.82417895  1.0
  Zn  Zn19  1  0.42244696  0.42582334  0.72590221  1.0
  Zn  Zn20  1  0.42244833  0.72589493  0.42582652  1.0
  Zn  Zn21  1  0.72747556  0.42417003  0.42417302  1.0
  Zn  Zn22  1  0.42244876  0.42581980  0.42582105  1.0
  Zn  Zn23  1  0.12500000  0.62500000  0.62500000  1.0
  C  C24  1  0.12500000  0.12500000  0.62500000  1.0
  C  C25  1  0.12500000  0.62500000  0.12500000  1.0
  C  C26  1  0.62500000  0.12500000  0.12500000  1.0
  C  C27  1  0.12500000  0.12500000  0.12500000  1.0

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