Tb2Al9ZnOs2

High-Entropy Materials HEA

MP-ID: mp-3296170 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Tb2Al9ZnOs2

MP-ID

mp-3296170

Elements

Sites

Density

7.0674

g/cm³

Volume

473.00

Å³

Cell a

7.5662

Cell b

7.5663

Cell c

9.4723

α Angle

90.00

β Angle

90.00

γ Angle

119.28

Space Group

Cmcm

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
13.42	6.5997	2.5	(0,1,-1,0)
13.42	6.5996	2.5	(1,0,-1,0)
13.56	6.5287	66.4	(1,-1,0,0)
16.37	5.4150	16.9	(0,1,-1,1)
16.37	5.4149	16.9	(1,0,-1,1)
18.74	4.7362	14.8	(0,0,0,2)
23.11	3.8479	23.8	(0,1,-1,2)
23.12	3.8478	23.8	(1,0,-1,2)
23.20	3.8336	1.1	(1,-1,0,2)
23.26	3.8243	23.4	(1,1,-2,0)
23.52	3.7829	19.9	(1,-2,1,0)
23.52	3.7828	19.9	(2,-1,-1,0)
25.11	3.5462	33.0	(1,1,-2,1)
25.35	3.5131	28.6	(1,-2,1,1)
25.35	3.5130	28.6	(2,-1,-1,1)
27.32	3.2643	19.8	(2,-2,0,0)
28.65	3.1162	7.4	(0,2,-2,1)
28.65	3.1161	7.4	(2,0,-2,1)
30.03	2.9754	94.2	(1,1,-2,2)
30.24	2.9558	100.0	(1,-2,1,2)
30.24	2.9557	100.0	(2,-1,-1,2)
31.41	2.8483	4.7	(0,1,-1,3)
31.41	2.8482	4.7	(1,0,-1,3)
33.09	2.7075	11.3	(0,2,-2,2)

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Energy Properties

Formation Energy/atom

-0.60055

eV/atom

Energy/atom

-17.59504

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.5950

eV/atom

Volume/atom

16.89

Å³

c/a Ratio

1.2519

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0285

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5511

J/mol·K

Ω Parameter

5.3518

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.497%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2946

smaller = more stable mixing

VEC

5.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.164

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7419

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnzu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296170

Reference Citation

The crystal structure and related material properties of Tb2Al9ZnOs2 were obtained from the Materials Project database (MP-ID: mp-3296170, 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_Tb2Al9ZnOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56623949
_cell_length_b   7.56632965
_cell_length_c   9.47229051
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.27964409
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Al9ZnOs2
_chemical_formula_sum   'Tb4 Al18 Zn2 Os4'
_cell_volume   472.99645460
_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  0.99711375  0.67927982  0.25000000  1.0
  Tb  Tb1  1  0.00288625  0.32072018  0.75000000  1.0
  Tb  Tb2  1  0.67928104  0.99711022  0.25000000  1.0
  Tb  Tb3  1  0.32071896  0.00288978  0.75000000  1.0
  Al  Al4  1  0.14251715  0.14251693  0.25000000  1.0
  Al  Al5  1  0.85748285  0.85748307  0.75000000  1.0
  Al  Al6  1  0.00356109  0.34720508  0.07450342  1.0
  Al  Al7  1  0.99643891  0.65279492  0.92549658  1.0
  Al  Al8  1  0.99643891  0.65279492  0.57450342  1.0
  Al  Al9  1  0.34720454  0.00356596  0.42549513  1.0
  Al  Al10  1  0.00356109  0.34720508  0.42549658  1.0
  Al  Al11  1  0.65279546  0.99643404  0.57450487  1.0
  Al  Al12  1  0.65279546  0.99643404  0.92549513  1.0
  Al  Al13  1  0.34720454  0.00356596  0.07450487  1.0
  Al  Al14  1  0.34418387  0.34418491  0.55195917  1.0
  Al  Al15  1  0.65581613  0.65581509  0.44804083  1.0
  Al  Al16  1  0.65581613  0.65581509  0.05195917  1.0
  Al  Al17  1  0.34418387  0.34418491  0.94804083  1.0
  Al  Al18  1  0.33843879  0.55359000  0.25000000  1.0
  Al  Al19  1  0.66156121  0.44641000  0.75000000  1.0
  Al  Al20  1  0.55359858  0.33843851  0.25000000  1.0
  Al  Al21  1  0.44640142  0.66156149  0.75000000  1.0
  Zn  Zn22  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn23  1  0.00000000  0.00000000  0.50000000  1.0
  Os  Os24  1  0.67236468  0.32763094  0.99999945  1.0
  Os  Os25  1  0.32763532  0.67236906  0.00000055  1.0
  Os  Os26  1  0.32763532  0.67236906  0.49999945  1.0
  Os  Os27  1  0.67236468  0.32763094  0.50000055  1.0

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