Tb2Al8SiIr3

高熵材料 HEA

MP-ID: mp-3293755 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Tb2Al8SiIr3

MP-ID

mp-3293755

Elements

Sites

Density

8.2968

g/cm³

Volume

455.70

Å³

Cell a

7.5050

Cell b

7.5050

Cell c

9.3107

α Angle

90.00

β Angle

90.00

γ Angle

119.66

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
13.58	6.5215	4.6	(1,0,-1,0)
13.65	6.4884	5.0	(1,-1,0,0)
16.60	5.3415	11.1	(1,0,-1,1)
19.06	4.6553	14.8	(0,0,0,2)
23.48	3.7890	1.9	(1,0,-1,2)
23.52	3.7825	1.5	(1,-1,0,2)
23.59	3.7716	16.3	(1,1,-2,0)
23.71	3.7524	31.5	(2,-1,-1,0)
25.48	3.4957	10.1	(1,1,-2,1)
25.59	3.4804	19.6	(2,-1,-1,1)
27.49	3.2442	2.7	(2,-2,0,0)
29.01	3.0775	5.1	(2,0,-2,1)
30.50	2.9306	49.9	(1,1,-2,2)
30.60	2.9215	100.0	(2,-1,-1,2)
31.94	2.8024	3.0	(1,0,-1,3)
33.55	2.6708	1.8	(2,0,-2,2)
33.67	2.6617	7.4	(2,-2,0,2)
36.40	2.4685	3.2	(2,1,-3,0)
37.53	2.3965	12.7	(1,1,-2,3)
37.61	2.3916	25.1	(2,-1,-1,3)
37.83	2.3780	7.8	(3,-1,-2,1)
38.68	2.3277	29.9	(0,0,0,4)
40.11	2.2481	2.4	(2,0,-2,3)
41.40	2.1809	5.9	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-0.97086

eV/atom

Energy/atom

-21.12525

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1253

eV/atom

Volume/atom

16.28

Å³

c/a Ratio

1.2406

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.571

Element Family

PostTransition-Noble

Solute Fraction

0.429

Interstitial Fraction

0.071

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

1.4383

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.894%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3350

smaller = more stable mixing

VEC

5.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.509

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkkx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293755

Reference Citation

The crystal structure and related material properties of Tb2Al8SiIr3 were obtained from the Materials Project database (MP-ID: mp-3293755, 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_Tb2Al8SiIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.50499992
_cell_length_b   7.50499985
_cell_length_c   9.31067688
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.66246683
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Al8SiIr3
_chemical_formula_sum   'Tb4 Al16 Si2 Ir6'
_cell_volume   455.70140494
_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  0.99473517  0.67516283  0.25000000  1.0
  Tb  Tb1  1  0.00526483  0.32483717  0.75000000  1.0
  Tb  Tb2  1  0.67516283  0.99473517  0.25000000  1.0
  Tb  Tb3  1  0.32483717  0.00526483  0.75000000  1.0
  Al  Al4  1  0.00201279  0.33625207  0.07492357  1.0
  Al  Al5  1  0.99798721  0.66374793  0.92507643  1.0
  Al  Al6  1  0.99798721  0.66374793  0.57492357  1.0
  Al  Al7  1  0.33625207  0.00201279  0.42507643  1.0
  Al  Al8  1  0.00201279  0.33625207  0.42507643  1.0
  Al  Al9  1  0.66374793  0.99798721  0.57492357  1.0
  Al  Al10  1  0.66374793  0.99798721  0.92507643  1.0
  Al  Al11  1  0.33625207  0.00201279  0.07492357  1.0
  Al  Al12  1  0.33671706  0.33671706  0.55562148  1.0
  Al  Al13  1  0.66328294  0.66328294  0.44437852  1.0
  Al  Al14  1  0.66328294  0.66328294  0.05562148  1.0
  Al  Al15  1  0.33671706  0.33671706  0.94437852  1.0
  Al  Al16  1  0.33543718  0.54750649  0.25000000  1.0
  Al  Al17  1  0.66456282  0.45249351  0.75000000  1.0
  Al  Al18  1  0.54750649  0.33543718  0.25000000  1.0
  Al  Al19  1  0.45249351  0.66456282  0.75000000  1.0
  Si  Si20  1  0.13075153  0.13075153  0.25000000  1.0
  Si  Si21  1  0.86924847  0.86924847  0.75000000  1.0
  Ir  Ir22  1  0.67165744  0.32834256  0.00000000  1.0
  Ir  Ir23  1  0.32834256  0.67165744  0.00000000  1.0
  Ir  Ir24  1  0.32834256  0.67165744  0.50000000  1.0
  Ir  Ir25  1  0.67165744  0.32834256  0.50000000  1.0
  Ir  Ir26  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir27  1  0.00000000  0.00000000  0.50000000  1.0

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