Tb2(P2Pd7)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296289 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Tb2(P2Pd7)3

MP-ID

mp-3296289

Elements

Sites

Density

10.2262

g/cm³

Volume

444.68

Å³

Cell a

8.5675

Cell b

8.5675

Cell c

8.5675

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.62	6.0582	1.7	(1,1,0)
24.36	3.6532	2.1	(2,1,0)
33.06	2.7093	49.5	(2,1,-1)
36.32	2.4732	35.2	(1,3,0)
36.32	2.4732	17.6	(3,3,2)
38.61	2.3318	61.2	(0,3,0)
38.61	2.3318	100.0	(3,2,0)
42.19	2.1419	43.3	(2,0,-2)
42.19	2.1419	8.7	(4,2,2)
44.22	2.0480	15.2	(1,3,-1)
44.22	2.0480	30.4	(2,1,-2)
44.89	2.0194	13.0	(3,0,-1)
47.46	1.9158	3.7	(3,2,-1)
49.32	1.8477	1.0	(1,4,0)
49.32	1.8477	1.4	(4,1,0)
49.93	1.8266	18.8	(2,4,0)
49.93	1.8266	6.3	(4,2,0)
54.62	1.6802	2.2	(5,3,2)
61.20	1.5145	8.5	(4,4,0)
62.77	1.4802	1.4	(3,-2,-2)
63.29	1.4693	15.1	(5,1,0)
65.35	1.4279	5.3	(0,3,-3)
65.35	1.4279	42.5	(5,3,0)
66.87	1.3991	14.6	(4,1,-2)

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Energy Properties

Formation Energy/atom

-0.67518

eV/atom

Energy/atom

-21.31777

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.3178

eV/atom

Volume/atom

15.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.724

Element Family

4d-TM

Solute Fraction

0.276

Interstitial Fraction

0.207

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7441

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1867

J/mol·K

Ω Parameter

10.8769

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.597%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2782

smaller = more stable mixing

VEC

8.897

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.854

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6773

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.650

Family

Interstitial Alloy

Matrix Element

Pd · 0.724

Related Tasks

Related computation task IDs (1)

aaahfoej

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296289

Reference Citation

The crystal structure and related material properties of Tb2(P2Pd7)3 were obtained from the Materials Project database (MP-ID: mp-3296289, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Tb2(P2Pd7)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56752849
_cell_length_b   8.56752921
_cell_length_c   8.56752888
_cell_angle_alpha   60.00000501
_cell_angle_beta   60.00000225
_cell_angle_gamma   60.00000210
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2(P2Pd7)3
_chemical_formula_sum   'Tb2 P6 Pd21'
_cell_volume   444.68426346
_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  0.25000000  0.25000000  0.25000000  1.0
  Tb  Tb1  1  0.75000000  0.75000000  0.75000000  1.0
  P  P2  1  0.74007041  0.25992959  0.25992959  1.0
  P  P3  1  0.25992959  0.74007041  0.74007041  1.0
  P  P4  1  0.25992959  0.74007041  0.25992959  1.0
  P  P5  1  0.74007041  0.25992959  0.74007041  1.0
  P  P6  1  0.25992959  0.25992959  0.74007041  1.0
  P  P7  1  0.74007041  0.74007041  0.25992959  1.0
  Pd  Pd8  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd9  1  0.38512303  0.38512303  0.38512303  1.0
  Pd  Pd10  1  0.61487697  0.61487697  0.61487697  1.0
  Pd  Pd11  1  0.38512303  0.38512303  0.84462992  1.0
  Pd  Pd12  1  0.38512303  0.84462992  0.38512303  1.0
  Pd  Pd13  1  0.61487697  0.61487697  0.15537008  1.0
  Pd  Pd14  1  0.61487697  0.15537008  0.61487697  1.0
  Pd  Pd15  1  0.84462992  0.38512303  0.38512303  1.0
  Pd  Pd16  1  0.15537008  0.61487697  0.61487697  1.0
  Pd  Pd17  1  0.34512480  0.00000000  1.00000000  1.0
  Pd  Pd18  1  0.65487520  1.00000000  0.00000000  1.0
  Pd  Pd19  1  0.00000000  0.34512480  0.65487520  1.0
  Pd  Pd20  1  0.00000000  0.65487520  0.34512480  1.0
  Pd  Pd21  1  1.00000000  0.34512480  1.00000000  1.0
  Pd  Pd22  1  0.65487520  1.00000000  0.34512480  1.0
  Pd  Pd23  1  0.00000000  0.65487520  0.00000000  1.0
  Pd  Pd24  1  0.34512480  0.00000000  0.65487520  1.0
  Pd  Pd25  1  1.00000000  1.00000000  0.34512480  1.0
  Pd  Pd26  1  0.00000000  0.00000000  0.65487520  1.0
  Pd  Pd27  1  0.65487520  0.34512480  1.00000000  1.0
  Pd  Pd28  1  0.34512480  0.65487520  0.00000000  1.0

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