Re2TcP4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202877 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Re2TcP4

MP-ID

mp-3202877

Elements

Sites

Density

9.6800

g/cm³

Volume

101.95

Å³

Cell a

6.2746

Cell b

6.2746

Cell c

6.0325

α Angle

66.85

β Angle

66.85

γ Angle

28.00

Space Group

C2/m

Point Group

2/m

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
15.92	5.5660	100.0	(1,1,0)
16.07	5.5152	3.1	(0,0,1)
17.46	5.0796	36.0	(1,1,1)
26.98	3.3050	29.6	(1,1,-1)
29.52	3.0262	2.0	(2,2,1)
29.76	3.0017	40.7	(1,1,2)
30.52	2.9293	5.3	(1,0,0)
32.16	2.7830	39.6	(2,2,0)
33.06	2.7095	82.4	(1,0,1)
35.34	2.5398	23.8	(2,2,2)
36.22	2.4798	23.2	(1,0,-1)
36.22	2.4798	23.2	(0,1,-1)
37.56	2.3947	6.1	(2,1,1)
37.56	2.3947	6.1	(1,2,1)
38.30	2.3499	11.3	(2,1,0)
38.30	2.3499	11.3	(1,2,0)
41.87	2.1577	5.6	(2,2,-1)
42.05	2.1488	18.0	(1,1,-2)
42.56	2.1241	3.8	(0,1,2)
42.56	2.1241	3.8	(1,0,2)
43.73	2.0699	13.8	(2,1,2)
43.73	2.0699	13.8	(1,2,2)
44.79	2.0237	3.8	(3,3,1)
45.25	2.0041	6.4	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.49162

eV/atom

Energy/atom

-24.31936

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.3194

eV/atom

Volume/atom

14.56

Å³

c/a Ratio

0.9614

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

P · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.571

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.7367

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.757%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1435

smaller = more stable mixing

VEC

5.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

16.359

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.536

Family

Interstitial Alloy

Matrix Element

P · 0.571

Related Tasks

Related computation task IDs (1)

aaahafzp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202877

Reference Citation

The crystal structure and related material properties of Re2TcP4 were obtained from the Materials Project database (MP-ID: mp-3202877, 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_Re2TcP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27459531
_cell_length_b   6.27459400
_cell_length_c   6.03253965
_cell_angle_alpha   66.84999048
_cell_angle_beta   66.84999418
_cell_angle_gamma   28.00335143
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2TcP4
_chemical_formula_sum   'Re2 Tc1 P4'
_cell_volume   101.95012091
_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
  Re  Re0  1  0.73678982  0.73678982  0.31799804  1.0
  Re  Re1  1  0.26321018  0.26321018  0.68200196  1.0
  Tc  Tc2  1  0.00000000  0.00000000  0.00000000  1.0
  P  P3  1  0.91316378  0.91316378  0.43672355  1.0
  P  P4  1  0.08683622  0.08683622  0.56327645  1.0
  P  P5  1  0.64807472  0.64807472  0.02395431  1.0
  P  P6  1  0.35192528  0.35192528  0.97604569  1.0

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