Tb2Cu5P4Pd3

高熵材料 HEA

MP-ID: mp-3295434 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb2Cu5P4Pd3

MP-ID

mp-3295434

Elements

Sites

Density

8.6651

g/cm³

Volume

206.72

Å³

Cell a

7.3314

Cell b

7.3930

Cell c

3.8141

α Angle

90.00

β Angle

90.00

γ Angle

89.66

Space Group

Point Group

Crystal System

Monoclinic

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
11.97	7.3929	7.6	(0,1,0)
12.07	7.3313	4.0	(1,0,0)
16.98	5.2212	1.6	(1,1,0)
24.08	3.6964	13.9	(0,2,0)
24.28	3.6656	8.4	(2,0,0)
26.29	3.3896	12.2	(0,1,1)
26.34	3.3836	20.1	(1,0,1)
26.95	3.3086	3.4	(1,2,0)
27.22	3.2763	2.5	(2,-1,0)
28.99	3.0799	12.1	(1,1,1)
29.05	3.0735	17.3	(1,-1,1)
33.77	2.6544	1.3	(0,2,1)
33.92	2.6429	1.1	(2,0,1)
34.35	2.6106	8.9	(2,2,0)
34.56	2.5951	12.1	(2,-2,0)
35.93	2.4993	41.3	(1,2,1)
36.03	2.4924	98.3	(1,-2,1)
36.04	2.4921	100.0	(2,1,1)
36.14	2.4853	50.9	(2,-1,1)
36.78	2.4438	2.3	(3,0,0)
38.47	2.3401	45.6	(1,3,0)
38.61	2.3317	22.1	(1,-3,0)
38.74	2.3244	27.2	(3,1,0)
38.88	2.3162	42.3	(3,-1,0)

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Energy Properties

Formation Energy/atom

-0.73982

eV/atom

Energy/atom

-16.56671

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.5667

eV/atom

Volume/atom

14.77

Å³

c/a Ratio

0.5202

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Cu · 0.357

Element Family

3d-TM

Solute Fraction

0.643

Interstitial Fraction

0.286

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

1.3789

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.459%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3656

smaller = more stable mixing

VEC

8.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.651

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9621

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmxm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295434

Reference Citation

The crystal structure and related material properties of Tb2Cu5P4Pd3 were obtained from the Materials Project database (MP-ID: mp-3295434, 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_Tb2Cu5P4Pd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33141477
_cell_length_b   7.39299650
_cell_length_c   3.81410275
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.65821915
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Cu5P4Pd3
_chemical_formula_sum   'Tb2 Cu5 P4 Pd3'
_cell_volume   206.72497700
_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  0.99811559  0.00456844  0.50000000  1.0
  Tb  Tb1  1  0.49790461  0.50079138  0.00000000  1.0
  Cu  Cu2  1  0.90810270  0.66785405  0.00000000  1.0
  Cu  Cu3  1  0.42307612  0.84608031  0.50000000  1.0
  Cu  Cu4  1  0.57768976  0.15501187  0.50000000  1.0
  Cu  Cu5  1  0.34959965  0.07474982  0.00000000  1.0
  Cu  Cu6  1  0.66415779  0.91278166  0.00000000  1.0
  P  P7  1  0.77154387  0.20613498  0.00000000  1.0
  P  P8  1  0.71606000  0.72302624  0.50000000  1.0
  P  P9  1  0.28874571  0.27569006  0.50000000  1.0
  P  P10  1  0.21562544  0.79261341  0.00000000  1.0
  Pd  Pd11  1  0.09744736  0.32959572  0.00000000  1.0
  Pd  Pd12  1  0.82209581  0.41086091  0.50000000  1.0
  Pd  Pd13  1  0.16983659  0.60024214  0.50000000  1.0

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