TbPr(Tc2P)4

High-Entropy Materials HEA

MP-ID: mp-3296942 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

TbPr(Tc2P)4

MP-ID

mp-3296942

Elements

Sites

Density

9.2408

g/cm³

Volume

217.03

Å³

Cell a

7.4134

Cell b

7.4134

Cell c

3.9491

α Angle

90.00

β Angle

90.00

γ Angle

90.55

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
11.94	7.4131	1.2	(1,0,0)
16.83	5.2671	2.6	(1,-1,0)
17.00	5.2170	3.0	(1,1,0)
24.01	3.7065	19.6	(2,0,0)
25.56	3.4854	12.2	(1,0,1)
28.24	3.1596	13.4	(1,-1,1)
28.34	3.1487	11.2	(1,1,1)
34.04	2.6335	3.6	(2,-2,0)
34.38	2.6085	4.3	(2,2,0)
35.27	2.5448	100.0	(2,-1,1)
35.43	2.5334	98.9	(2,1,1)
38.28	2.3510	46.9	(3,-1,0)
38.51	2.3375	43.0	(3,1,0)
41.20	2.1910	35.8	(2,-2,1)
41.49	2.1765	43.8	(2,2,1)
43.84	2.0651	7.1	(3,-2,0)
44.25	2.0470	5.0	(3,2,0)
44.87	2.0201	33.5	(3,-1,1)
45.07	2.0116	27.1	(3,1,1)
45.96	1.9745	51.7	(0,0,2)
50.66	1.8020	14.2	(4,-1,0)
50.90	1.7939	15.8	(4,1,0)
52.09	1.7557	3.7	(3,-3,0)
52.51	1.7427	5.2	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.76546

eV/atom

Energy/atom

-22.50517

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.5052

eV/atom

Volume/atom

15.50

Å³

c/a Ratio

0.5327

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

Tc · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.160%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3335

smaller = more stable mixing

VEC

5.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpdm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296942

Reference Citation

The crystal structure and related material properties of TbPr(Tc2P)4 were obtained from the Materials Project database (MP-ID: mp-3296942, 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_TbPr(Tc2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41341285
_cell_length_b   7.41341285
_cell_length_c   3.94905945
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.54748177
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbPr(Tc2P)4
_chemical_formula_sum   'Tb1 Pr1 Tc8 P4'
_cell_volume   217.02522603
_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  0.50000000  0.50000000  0.00000000  1.0
  Pr  Pr1  1  0.00000000  0.00000000  0.50000000  1.0
  Tc  Tc2  1  0.08370836  0.34255734  0.00000000  1.0
  Tc  Tc3  1  0.83855972  0.42003247  0.50000000  1.0
  Tc  Tc4  1  0.16144028  0.57996753  0.50000000  1.0
  Tc  Tc5  1  0.91629164  0.65744266  0.00000000  1.0
  Tc  Tc6  1  0.42003247  0.83855972  0.50000000  1.0
  Tc  Tc7  1  0.57996753  0.16144028  0.50000000  1.0
  Tc  Tc8  1  0.34255734  0.08370836  0.00000000  1.0
  Tc  Tc9  1  0.65744266  0.91629164  0.00000000  1.0
  P  P10  1  0.78402995  0.21597005  0.00000000  1.0
  P  P11  1  0.70904141  0.70904141  0.50000000  1.0
  P  P12  1  0.29095859  0.29095859  0.50000000  1.0
  P  P13  1  0.21597005  0.78402995  0.00000000  1.0

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