Tb2B(IrPd2)2

高熵材料 HEA

MP-ID: mp-3250399 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Tb2B(IrPd2)2

MP-ID

mp-3250399

Elements

Sites

Density

13.2082

g/cm³

Volume

143.17

Å³

Cell a

5.8797

Cell b

5.8615

Cell c

5.8797

α Angle

60.10

β Angle

59.69

γ Angle

60.10

Space Group

Imm2

Point Group

mm2

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
18.52	4.7918	11.7	(1,0,0)
21.46	4.1413	2.5	(1,1,0)
30.41	2.9398	1.7	(1,-1,0)
30.41	2.9398	1.7	(2,1,1)
35.73	2.5129	2.5	(2,0,1)
35.92	2.5002	4.5	(1,2,0)
37.50	2.3985	99.9	(0,2,0)
37.54	2.3959	100.0	(2,0,0)
43.36	2.0869	34.1	(2,0,2)
43.72	2.0707	66.6	(2,2,0)
47.67	1.9077	1.8	(1,-2,0)
47.89	1.8995	1.1	(2,0,-1)
57.85	1.5940	1.1	(3,2,0)
63.27	1.4699	11.0	(2,-2,0)
63.27	1.4699	32.9	(4,2,2)
63.48	1.4654	10.8	(2,4,2)
63.60	1.4630	10.8	(2,0,-2)
75.67	1.2568	6.3	(2,-2,2)
75.67	1.2568	6.3	(4,2,4)
75.70	1.2565	12.6	(4,0,2)
76.15	1.2501	12.3	(0,4,2)
76.15	1.2501	12.3	(2,4,0)
76.23	1.2490	6.2	(2,-2,-2)
76.23	1.2490	18.7	(4,2,0)

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Energy Properties

Formation Energy/atom

-0.87411

eV/atom

Energy/atom

-30.46963

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.4696

eV/atom

Volume/atom

15.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Pd · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

1.3992

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.866%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4505

smaller = more stable mixing

VEC

8.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.462

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyhj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250399

Reference Citation

The crystal structure and related material properties of Tb2B(IrPd2)2 were obtained from the Materials Project database (MP-ID: mp-3250399, 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_Tb2B(IrPd2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87973749
_cell_length_b   5.86151484
_cell_length_c   5.87973766
_cell_angle_alpha   60.10246763
_cell_angle_beta   59.68768843
_cell_angle_gamma   60.10247543
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2B(IrPd2)2
_chemical_formula_sum   'Tb2 B1 Ir2 Pd4'
_cell_volume   143.16701958
_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  0.25369913  0.25053719  0.24522749  1.0
  Tb  Tb1  1  0.75477251  0.74946281  0.74630087  1.0
  B  B2  1  0.48145277  0.50000000  0.51854723  1.0
  Ir  Ir3  1  0.24596344  0.76057535  0.75403556  1.0
  Ir  Ir4  1  0.24596344  0.23942365  0.75403556  1.0
  Pd  Pd5  1  0.24472558  0.75853035  0.23821173  1.0
  Pd  Pd6  1  0.75581694  0.75204014  0.24418206  1.0
  Pd  Pd7  1  0.75581694  0.24795886  0.24418206  1.0
  Pd  Pd8  1  0.76178727  0.24146865  0.75527342  1.0

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