Tb7HoGaPd24

高熵材料 HEA

MP-ID: mp-3296161 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Tb7HoGaPd24

MP-ID

mp-3296161

Elements

Sites

Density

11.3559

g/cm³

Volume

570.46

Å³

Cell a

8.2936

Cell b

8.2936

Cell c

8.2936

α Angle

90.01

β Angle

90.01

γ Angle

89.99

Space Group

R3m

Point Group

Crystal System

Trigonal

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 21)

2θ	d (Å)	I	hkl
21.43	4.1468	2.4	(2,0,0)
30.48	2.9326	3.6	(2,2,0)
30.49	2.9319	3.6	(2,0,2)
32.38	2.7645	1.4	(2,2,1)
37.56	2.3948	33.3	(2,2,-2)
37.57	2.3940	100.0	(2,2,2)
39.16	2.3005	1.3	(3,2,0)
39.17	2.3000	1.2	(3,0,2)
43.66	2.0734	69.7	(4,0,0)
45.07	2.0114	1.7	(3,2,2)
49.12	1.8547	1.2	(4,2,0)
49.13	1.8543	1.2	(4,0,2)
63.44	1.4663	21.1	(4,4,0)
63.46	1.4659	21.2	(4,0,4)
72.01	1.3114	1.3	(6,2,0)
72.02	1.3112	1.3	(6,0,2)
76.12	1.2505	10.9	(6,2,-2)
76.14	1.2503	21.9	(6,2,2)
76.14	1.2502	11.0	(6,-2,2)
80.16	1.1974	3.3	(4,4,-4)
80.19	1.1970	10.1	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.93870

eV/atom

Energy/atom

-25.60416

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-25.6042

eV/atom

Volume/atom

17.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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 · 0.727

Element Family

4d-TM

Solute Fraction

0.273

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7724

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4220

J/mol·K

Ω Parameter

5.0514

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.168%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4630

smaller = more stable mixing

VEC

9.606

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.208

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5572

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296161

Reference Citation

The crystal structure and related material properties of Tb7HoGaPd24 were obtained from the Materials Project database (MP-ID: mp-3296161, 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_Tb7HoGaPd24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.29359820
_cell_length_b   8.29359820
_cell_length_c   8.29359820
_cell_angle_alpha   90.01473677
_cell_angle_beta   90.01473677
_cell_angle_gamma   89.98526323
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb7HoGaPd24
_chemical_formula_sum   'Tb7 Ho1 Ga1 Pd24'
_cell_volume   570.46490364
_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  0.25162047  0.74834255  0.25165745  1.0
  Tb  Tb1  1  0.74834255  0.25162047  0.25165745  1.0
  Tb  Tb2  1  0.74834255  0.74834255  0.74837953  1.0
  Tb  Tb3  1  0.74839307  0.74839307  0.25160693  1.0
  Tb  Tb4  1  0.74843397  0.25162817  0.74837183  1.0
  Tb  Tb5  1  0.25162817  0.74843397  0.74837183  1.0
  Tb  Tb6  1  0.25162817  0.25162817  0.25156603  1.0
  Ho  Ho7  1  0.25161344  0.25161344  0.74838656  1.0
  Ga  Ga8  1  0.99999587  0.99999587  0.00000413  1.0
  Pd  Pd9  1  0.49936602  0.49936602  0.74747375  1.0
  Pd  Pd10  1  0.49936602  0.25252625  0.50063398  1.0
  Pd  Pd11  1  0.25252625  0.49936602  0.50063398  1.0
  Pd  Pd12  1  0.49989726  0.49989726  0.25251843  1.0
  Pd  Pd13  1  0.49989726  0.74748157  0.50010274  1.0
  Pd  Pd14  1  0.74748157  0.49989726  0.50010274  1.0
  Pd  Pd15  1  0.00057222  0.00057222  0.70837071  1.0
  Pd  Pd16  1  0.00057222  0.29162929  0.99942778  1.0
  Pd  Pd17  1  0.29162929  0.00057222  0.99942778  1.0
  Pd  Pd18  1  0.00002106  0.00002106  0.29176008  1.0
  Pd  Pd19  1  0.00002106  0.70823992  0.99997894  1.0
  Pd  Pd20  1  0.70823992  0.00002106  0.99997894  1.0
  Pd  Pd21  1  0.00074416  0.49950425  0.73973787  1.0
  Pd  Pd22  1  0.49950425  0.26026213  0.99925584  1.0
  Pd  Pd23  1  0.26026213  0.00074416  0.50049575  1.0
  Pd  Pd24  1  0.00074416  0.26026213  0.50049575  1.0
  Pd  Pd25  1  0.49950425  0.00074416  0.73973787  1.0
  Pd  Pd26  1  0.26026213  0.49950425  0.99925584  1.0
  Pd  Pd27  1  0.00005823  0.49984758  0.26021055  1.0
  Pd  Pd28  1  0.49984758  0.73978945  0.99994177  1.0
  Pd  Pd29  1  0.00005823  0.73978945  0.50015242  1.0
  Pd  Pd30  1  0.49984758  0.00005823  0.26021055  1.0
  Pd  Pd31  1  0.73978945  0.00005823  0.50015242  1.0
  Pd  Pd32  1  0.73978945  0.49984758  0.99994177  1.0

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