TbMg2(P3Pd10)2

High-Entropy Materials HEA

MP-ID: mp-3296319 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TbMg2(P3Pd10)2

MP-ID

mp-3296319

Elements

Sites

Density

9.4957

g/cm³

Volume

440.99

Å³

Cell a

8.5437

Cell b

8.5437

Cell c

8.5437

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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
12.69	6.9759	7.3	(1,0,0)
20.79	4.2719	6.3	(2,1,1)
20.79	4.2719	1.3	(1,1,2)
24.43	3.6431	4.3	(2,2,1)
29.57	3.0207	5.3	(2,2,0)
32.30	2.7720	3.8	(3,1,1)
32.30	2.7720	1.9	(1,0,-2)
33.16	2.7018	7.9	(3,2,1)
33.16	2.7018	23.6	(2,1,-1)
36.43	2.4664	3.3	(3,3,2)
36.43	2.4664	16.6	(3,1,0)
38.72	2.3253	12.3	(3,3,1)
38.72	2.3253	100.0	(2,2,-1)
42.31	2.1359	27.2	(4,2,2)
44.35	2.0423	34.5	(4,3,2)
44.35	2.0423	14.2	(2,-1,-2)
45.02	2.0138	13.8	(3,3,0)
49.47	1.8426	1.8	(4,4,3)
50.08	1.8215	17.0	(4,4,2)
54.21	1.6919	1.0	(4,4,1)
54.79	1.6756	2.0	(5,3,2)
58.69	1.5730	1.2	(5,4,2)
61.39	1.5103	1.6	(4,4,0)
61.39	1.5103	3.2	(4,0,4)

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Energy Properties

Formation Energy/atom

-0.65583

eV/atom

Energy/atom

-19.71744

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.7174

eV/atom

Volume/atom

15.21

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

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.690

Element Family

4d-TM

Solute Fraction

0.310

Interstitial Fraction

0.207

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8828

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3393

J/mol·K

Ω Parameter

0.7247

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.288%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2934

smaller = more stable mixing

VEC

8.379

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.645

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6368

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfofn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296319

Reference Citation

The crystal structure and related material properties of TbMg2(P3Pd10)2 were obtained from the Materials Project database (MP-ID: mp-3296319, 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_TbMg2(P3Pd10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54373852
_cell_length_b   8.54373869
_cell_length_c   8.54373769
_cell_angle_alpha   60.00000007
_cell_angle_beta   59.99999941
_cell_angle_gamma   59.99999590
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbMg2(P3Pd10)2
_chemical_formula_sum   'Tb1 Mg2 P6 Pd20'
_cell_volume   440.99005797
_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  0.75000000  0.75000000  0.75000000  1.0
  Mg  Mg1  1  0.25000000  0.25000000  0.25000000  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.00000000  1.0
  P  P3  1  0.73641175  0.26358825  0.26358825  1.0
  P  P4  1  0.26358825  0.73641175  0.73641175  1.0
  P  P5  1  0.26358825  0.73641175  0.26358825  1.0
  P  P6  1  0.73641175  0.26358825  0.73641175  1.0
  P  P7  1  0.26358825  0.26358825  0.73641175  1.0
  P  P8  1  0.73641175  0.73641175  0.26358825  1.0
  Pd  Pd9  1  0.38109362  0.38109362  0.38109362  1.0
  Pd  Pd10  1  0.61370807  0.61370807  0.61370807  1.0
  Pd  Pd11  1  0.38109362  0.38109362  0.85671813  1.0
  Pd  Pd12  1  0.38109362  0.85671813  0.38109362  1.0
  Pd  Pd13  1  0.61370807  0.61370807  0.15887679  1.0
  Pd  Pd14  1  0.61370807  0.15887679  0.61370807  1.0
  Pd  Pd15  1  0.85671813  0.38109362  0.38109362  1.0
  Pd  Pd16  1  0.15887679  0.61370807  0.61370807  1.0
  Pd  Pd17  1  0.34421611  0.99914265  0.99914265  1.0
  Pd  Pd18  1  0.65749860  0.99914265  0.99914265  1.0
  Pd  Pd19  1  0.99914265  0.34421611  0.65749860  1.0
  Pd  Pd20  1  0.99914265  0.65749860  0.34421611  1.0
  Pd  Pd21  1  0.99914265  0.34421611  0.99914265  1.0
  Pd  Pd22  1  0.65749860  0.99914265  0.34421611  1.0
  Pd  Pd23  1  0.99914265  0.65749860  0.99914265  1.0
  Pd  Pd24  1  0.34421611  0.99914265  0.65749860  1.0
  Pd  Pd25  1  0.99914265  0.99914265  0.34421611  1.0
  Pd  Pd26  1  0.99914265  0.99914265  0.65749860  1.0
  Pd  Pd27  1  0.65749860  0.34421611  0.99914265  1.0
  Pd  Pd28  1  0.34421611  0.65749860  0.99914265  1.0

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