Tb2Al5Ga4Ir3

高熵材料 HEA

MP-ID: mp-3295515 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Tb2Al5Ga4Ir3

MP-ID

mp-3295515

Elements

Sites

Density

9.3883

g/cm³

Volume

462.81

Å³

Cell a

7.4867

Cell b

7.4880

Cell c

9.5114

α Angle

90.11

β Angle

89.85

γ Angle

119.78

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

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
9.30	9.5114	4.6	(0,0,0,1)
13.63	6.4982	5.7	(1,0,-1,0)
13.67	6.4769	5.9	(1,-1,0,0)
16.51	5.3701	4.4	(1,0,-1,1)
16.58	5.3470	1.1	(1,-1,0,-1)
18.66	4.7557	14.2	(0,0,0,2)
23.69	3.7563	49.7	(1,1,-2,0)
23.77	3.7440	48.4	(1,-2,1,0)
23.77	3.7433	45.5	(2,-1,-1,0)
25.49	3.4944	9.5	(1,1,-2,1)
25.50	3.4930	14.6	(1,1,-2,-1)
25.55	3.4863	15.2	(2,-1,-1,1)
25.55	3.4861	10.4	(1,-2,1,1)
25.59	3.4814	15.7	(1,-2,1,-1)
25.60	3.4802	10.2	(2,-1,-1,-1)
27.45	3.2491	3.5	(2,0,-2,0)
27.54	3.2385	9.1	(2,-2,0,0)
29.03	3.0764	2.5	(2,0,-2,1)
29.03	3.0759	3.4	(0,2,-2,-1)
29.04	3.0744	6.4	(0,2,-2,1)
29.06	3.0729	8.8	(2,0,-2,-1)
30.31	2.9485	43.1	(1,1,-2,2)
30.33	2.9469	51.4	(1,1,-2,-2)
30.35	2.9451	55.3	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-0.89477

eV/atom

Energy/atom

-22.24923

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.2492

eV/atom

Volume/atom

16.53

Å³

c/a Ratio

1.2704

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

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 · 0.357

Element Family

PostTransition-Noble

Solute Fraction

0.643

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3337

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0887

J/mol·K

Ω Parameter

1.8501

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.186%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3330

smaller = more stable mixing

VEC

5.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.430

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9621

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnap

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295515

Reference Citation

The crystal structure and related material properties of Tb2Al5Ga4Ir3 were obtained from the Materials Project database (MP-ID: mp-3295515, 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_Tb2Al5Ga4Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48669517
_cell_length_b   7.48798344
_cell_length_c   9.51143907
_cell_angle_alpha   90.11332082
_cell_angle_beta   89.85325403
_cell_angle_gamma   119.77738271
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Al5Ga4Ir3
_chemical_formula_sum   'Tb4 Al10 Ga8 Ir6'
_cell_volume   462.80728035
_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  0.99825451  0.66642239  0.24484571  1.0
  Tb  Tb1  1  0.00174549  0.33357761  0.75515429  1.0
  Tb  Tb2  1  0.67210238  0.00004661  0.24897530  1.0
  Tb  Tb3  1  0.32789762  0.99995339  0.75102470  1.0
  Al  Al4  1  0.99627988  0.66549057  0.56931463  1.0
  Al  Al5  1  0.33403769  0.00181508  0.42880088  1.0
  Al  Al6  1  0.00372012  0.33450943  0.43068537  1.0
  Al  Al7  1  0.66596231  0.99818492  0.57119912  1.0
  Al  Al8  1  0.66415736  0.99566245  0.92812185  1.0
  Al  Al9  1  0.33584264  0.00433755  0.07187815  1.0
  Al  Al10  1  0.33455523  0.33485463  0.55811345  1.0
  Al  Al11  1  0.66544477  0.66514537  0.44188655  1.0
  Al  Al12  1  0.66537951  0.66502864  0.05592643  1.0
  Al  Al13  1  0.33462049  0.33497136  0.94407357  1.0
  Ga  Ga14  1  0.13045543  0.12647599  0.25064612  1.0
  Ga  Ga15  1  0.86954457  0.87352401  0.74935388  1.0
  Ga  Ga16  1  0.00144458  0.33225694  0.07835438  1.0
  Ga  Ga17  1  0.99855542  0.66774306  0.92164562  1.0
  Ga  Ga18  1  0.34084274  0.54773907  0.25086764  1.0
  Ga  Ga19  1  0.65915726  0.45226093  0.74913236  1.0
  Ga  Ga20  1  0.54523286  0.33907657  0.24980700  1.0
  Ga  Ga21  1  0.45476714  0.66092343  0.75019300  1.0
  Ir  Ir22  1  0.66835357  0.32695559  0.99920772  1.0
  Ir  Ir23  1  0.33164643  0.67304441  0.00079228  1.0
  Ir  Ir24  1  0.32837871  0.67141591  0.50075254  1.0
  Ir  Ir25  1  0.67162129  0.32858409  0.49924746  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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