Tb2Ga9Os2Pd

高熵材料 HEA

MP-ID: mp-3295584 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Tb2Ga9Os2Pd

MP-ID

mp-3295584

Elements

Sites

Density

10.1549

g/cm³

Volume

468.40

Å³

Cell a

7.4927

Cell b

7.4927

Cell c

9.5620

α Angle

90.00

β Angle

90.00

γ Angle

119.24

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
13.54	6.5378	2.6	(1,0,-1,0)
13.70	6.4639	11.0	(1,-1,0,0)
16.42	5.3969	1.4	(1,0,-1,1)
18.56	4.7810	11.5	(0,0,0,2)
23.05	3.8592	6.5	(1,0,-1,2)
23.48	3.7892	6.5	(1,1,-2,0)
23.75	3.7460	12.5	(2,-1,-1,0)
25.28	3.5227	4.5	(1,1,-2,1)
25.54	3.4879	4.2	(2,-1,-1,1)
25.54	3.4879	4.2	(1,-2,1,1)
27.60	3.2320	6.2	(2,-2,0,0)
28.86	3.0932	5.8	(2,0,-2,1)
28.86	3.0932	5.8	(0,2,-2,1)
30.09	2.9696	26.3	(1,1,-2,2)
30.31	2.9487	52.4	(2,-1,-1,2)
33.20	2.6985	8.7	(2,0,-2,2)
33.47	2.6776	7.3	(2,-2,0,2)
36.23	2.4792	11.7	(2,1,-3,0)
36.85	2.4392	43.9	(1,1,-2,3)
37.03	2.4275	88.4	(2,-1,-1,3)
37.48	2.3999	2.5	(2,1,-3,1)
37.63	2.3905	36.1	(0,0,0,4)
37.78	2.3815	9.1	(3,-1,-2,1)
37.78	2.3815	9.1	(1,-3,2,1)

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Energy Properties

Formation Energy/atom

-0.58076

eV/atom

Energy/atom

-21.60710

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6071

eV/atom

Volume/atom

16.73

Å³

c/a Ratio

1.2762

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0077

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

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

1.6908

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.902%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3229

smaller = more stable mixing

VEC

5.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.210

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7419

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfndg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295584

Reference Citation

The crystal structure and related material properties of Tb2Ga9Os2Pd were obtained from the Materials Project database (MP-ID: mp-3295584, 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_Tb2Ga9Os2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49265549
_cell_length_b   7.49265459
_cell_length_c   9.56203795
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.24217908
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Ga9Os2Pd
_chemical_formula_sum   'Tb4 Ga18 Os4 Pd2'
_cell_volume   468.40182858
_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  0.99934898  0.67210440  0.25000000  1.0
  Tb  Tb1  1  0.00065102  0.32789560  0.75000000  1.0
  Tb  Tb2  1  0.67210440  0.99934898  0.25000000  1.0
  Tb  Tb3  1  0.32789560  0.00065102  0.75000000  1.0
  Ga  Ga4  1  0.13565766  0.13565766  0.25000000  1.0
  Ga  Ga5  1  0.86434234  0.86434234  0.75000000  1.0
  Ga  Ga6  1  0.00578048  0.34041216  0.07808730  1.0
  Ga  Ga7  1  0.99421952  0.65958784  0.92191270  1.0
  Ga  Ga8  1  0.99421952  0.65958784  0.57808730  1.0
  Ga  Ga9  1  0.34041216  0.00578048  0.42191270  1.0
  Ga  Ga10  1  0.00578048  0.34041216  0.42191270  1.0
  Ga  Ga11  1  0.65958784  0.99421952  0.57808730  1.0
  Ga  Ga12  1  0.65958784  0.99421952  0.92191270  1.0
  Ga  Ga13  1  0.34041216  0.00578048  0.07808730  1.0
  Ga  Ga14  1  0.34276705  0.34276705  0.56693308  1.0
  Ga  Ga15  1  0.65723295  0.65723295  0.43306692  1.0
  Ga  Ga16  1  0.65723295  0.65723295  0.06693308  1.0
  Ga  Ga17  1  0.34276705  0.34276705  0.93306692  1.0
  Ga  Ga18  1  0.33534580  0.54842736  0.25000000  1.0
  Ga  Ga19  1  0.66465420  0.45157264  0.75000000  1.0
  Ga  Ga20  1  0.54842736  0.33534580  0.25000000  1.0
  Ga  Ga21  1  0.45157264  0.66465420  0.75000000  1.0
  Os  Os22  1  0.67422974  0.32577026  0.00000000  1.0
  Os  Os23  1  0.32577026  0.67422974  0.00000000  1.0
  Os  Os24  1  0.32577026  0.67422974  0.50000000  1.0
  Os  Os25  1  0.67422974  0.32577026  0.50000000  1.0
  Pd  Pd26  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd27  1  0.00000000  0.00000000  0.50000000  1.0

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