Tb9Lu(PPb3)2

High-Entropy Materials HEA

MP-ID: mp-3296142 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Tb9Lu(PPb3)2

MP-ID

mp-3296142

Elements

Sites

Density

9.8327

g/cm³

Volume

491.51

Å³

Cell a

9.1045

Cell b

9.1045

Cell c

6.8469

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

Crystal System

Trigonal

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	7.8847	1.3	(0,1,-1,0)
11.22	7.8847	2.7	(1,0,-1,0)
23.47	3.7909	6.1	(2,-1,-1,1)
26.03	3.4234	21.7	(0,0,0,2)
28.42	3.1402	6.7	(1,0,-1,2)
29.98	2.9802	21.2	(3,-1,-2,0)
32.73	2.7361	77.3	(2,-1,-1,2)
32.77	2.7325	100.0	(3,-1,-2,1)
34.11	2.6282	35.5	(3,0,-3,0)
34.70	2.5849	11.5	(2,0,-2,2)
41.28	2.1868	5.6	(4,-1,-3,0)
41.82	2.1599	6.2	(2,2,-4,1)
41.82	2.1599	3.1	(4,-2,-2,1)
43.44	2.0832	19.2	(4,-1,-3,1)
44.40	2.0402	1.3	(2,-1,-1,3)
48.00	1.8954	14.0	(4,-2,-2,2)
50.36	1.8120	30.3	(3,-1,-2,3)
52.31	1.7489	3.6	(3,2,-5,1)
52.31	1.7489	1.8	(5,-2,-3,1)
53.24	1.7206	2.3	(1,4,-5,0)
53.24	1.7206	4.7	(5,-1,-4,0)
53.54	1.7117	11.9	(0,0,0,4)
53.65	1.7083	2.5	(0,4,-4,2)
53.65	1.7083	4.9	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-1.01501

eV/atom

Energy/atom

-38.50572

eV/atom

Energy above Hull

0.0002

eV/atom

Uncorrected Energy

-38.5057

eV/atom

Volume/atom

27.31

Å³

c/a Ratio

0.7520

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Tb · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

2.6249

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.175%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5880

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.095

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnys

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296142

Reference Citation

The crystal structure and related material properties of Tb9Lu(PPb3)2 were obtained from the Materials Project database (MP-ID: mp-3296142, 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_Tb9Lu(PPb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.10450549
_cell_length_b   9.10450629
_cell_length_c   6.84688190
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999709
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb9Lu(PPb3)2
_chemical_formula_sum   'Tb9 Lu1 P2 Pb6'
_cell_volume   491.51439752
_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  0.23720022  0.99953496  0.24921402  1.0
  Tb  Tb1  1  0.76233474  0.99953496  0.75078598  1.0
  Tb  Tb2  1  0.00046504  0.23766526  0.24921402  1.0
  Tb  Tb3  1  0.33333300  0.66666700  0.50000000  1.0
  Tb  Tb4  1  0.66666700  0.33333300  0.50000000  1.0
  Tb  Tb5  1  0.66666700  0.33333300  0.00000000  1.0
  Tb  Tb6  1  0.00046504  0.76279978  0.75078598  1.0
  Tb  Tb7  1  0.23720022  0.23766526  0.75078598  1.0
  Tb  Tb8  1  0.76233474  0.76279978  0.24921402  1.0
  Lu  Lu9  1  0.33333300  0.66666700  0.00000000  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  0.40019399  0.99837485  0.75276359  1.0
  Pb  Pb13  1  0.00162515  0.40181914  0.75276359  1.0
  Pb  Pb14  1  0.40019399  0.40181914  0.24723641  1.0
  Pb  Pb15  1  0.59818086  0.99837485  0.24723641  1.0
  Pb  Pb16  1  0.00162515  0.59980601  0.24723641  1.0
  Pb  Pb17  1  0.59818086  0.59980601  0.75276359  1.0

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