Tb3Dy2PPb3

高熵材料 HEA

MP-ID: mp-3294244 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tb3Dy2PPb3

MP-ID

mp-3294244

Elements

Sites

Density

9.8034

g/cm³

Volume

492.69

Å³

Cell a

9.1074

Cell b

9.1074

Cell c

6.8589

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
11.22	7.8872	4.5	(1,0,-1,0)
23.45	3.7937	7.3	(2,-1,-1,1)
25.98	3.4295	26.3	(0,0,0,2)
28.38	3.1450	5.3	(1,0,-1,2)
28.38	3.1450	2.7	(0,1,-1,2)
29.97	2.9811	12.6	(3,-1,-2,0)
29.97	2.9811	12.6	(2,1,-3,0)
32.69	2.7395	92.2	(2,-1,-1,2)
32.76	2.7340	20.0	(3,-2,-1,1)
32.76	2.7340	100.0	(3,-1,-2,1)
34.10	2.6291	42.2	(3,0,-3,0)
34.66	2.5878	13.8	(2,0,-2,2)
40.08	2.2499	1.1	(3,-1,-2,2)
41.27	2.1875	3.3	(4,-1,-3,0)
41.27	2.1875	3.3	(3,1,-4,0)
41.80	2.1609	11.2	(4,-2,-2,1)
43.42	2.0841	19.1	(4,-1,-3,1)
43.42	2.0841	3.8	(1,3,-4,1)
44.33	2.0432	1.5	(2,-1,-1,3)
47.96	1.8969	11.1	(4,-2,-2,2)
47.96	1.8969	5.6	(2,2,-4,2)
50.29	1.8142	36.5	(3,-1,-2,3)
52.29	1.7496	2.1	(5,-2,-3,1)
52.29	1.7496	4.2	(3,2,-5,1)

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Energy Properties

Formation Energy/atom

-1.02081

eV/atom

Energy/atom

-38.29863

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-38.2986

eV/atom

Volume/atom

27.37

Å³

c/a Ratio

0.7531

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Tb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

3.0653

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.175%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5731

smaller = more stable mixing

VEC

7.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.095

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflds

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294244

Reference Citation

The crystal structure and related material properties of Tb3Dy2PPb3 were obtained from the Materials Project database (MP-ID: mp-3294244, 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_Tb3Dy2PPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.10736713
_cell_length_b   9.10736614
_cell_length_c   6.85891724
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001066
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Dy2PPb3
_chemical_formula_sum   'Tb6 Dy4 P2 Pb6'
_cell_volume   492.68777750
_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  0.76272989  0.76272989  0.75000000  1.0
  Tb  Tb1  1  0.23727011  1.00000000  0.75000000  1.0
  Tb  Tb2  1  1.00000000  0.23727011  0.75000000  1.0
  Tb  Tb3  1  0.23727011  0.23727011  0.25000000  1.0
  Tb  Tb4  1  0.76272989  0.00000000  0.25000000  1.0
  Tb  Tb5  1  0.00000000  0.76272989  0.25000000  1.0
  Dy  Dy6  1  0.66666700  0.33333300  0.00000000  1.0
  Dy  Dy7  1  0.33333300  0.66666700  0.00000000  1.0
  Dy  Dy8  1  0.33333300  0.66666700  0.50000000  1.0
  Dy  Dy9  1  0.66666700  0.33333300  0.50000000  1.0
  P  P10  1  0.00000000  0.00000000  0.00000000  1.0
  P  P11  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb12  1  0.40097851  0.40097851  0.75000000  1.0
  Pb  Pb13  1  0.59902149  1.00000000  0.75000000  1.0
  Pb  Pb14  1  1.00000000  0.59902149  0.75000000  1.0
  Pb  Pb15  1  0.59902149  0.59902149  0.25000000  1.0
  Pb  Pb16  1  0.40097851  0.00000000  0.25000000  1.0
  Pb  Pb17  1  0.00000000  0.40097851  0.25000000  1.0

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