Sr(TcP)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201795 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sr(TcP)2

MP-ID

mp-3201795

Elements

Sites

Density

6.1187

g/cm³

Volume

93.78

Å³

Cell a

6.3158

Cell b

6.3158

Cell c

6.3158

α Angle

142.25

β Angle

142.25

γ Angle

54.45

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
15.78	5.6160	87.5	(1,1,-1)
23.16	3.8402	14.2	(1,0,-1)
23.16	3.8402	4.7	(1,0,0)
30.95	2.8896	2.4	(0,0,1)
30.95	2.8896	2.4	(1,-1,0)
31.87	2.8080	48.9	(2,2,-2)
32.43	2.7606	35.4	(2,1,-2)
32.43	2.7606	35.4	(2,1,-1)
34.92	2.5694	100.0	(1,1,-2)
34.92	2.5694	100.0	(2,0,-1)
44.33	2.0432	83.2	(1,-1,1)
45.02	2.0138	8.6	(2,2,-3)
45.02	2.0138	17.3	(3,1,-2)
45.02	2.0138	8.6	(2,2,-1)
46.11	1.9686	5.2	(3,2,-3)
46.11	1.9686	5.2	(3,2,-2)
47.34	1.9201	9.5	(2,0,-2)
47.34	1.9201	9.5	(2,0,0)
48.64	1.8720	1.2	(3,3,-3)
50.60	1.8038	2.6	(1,0,-2)
50.60	1.8038	2.6	(2,-1,0)
55.63	1.6521	19.9	(3,1,-3)
55.63	1.6521	10.0	(1,3,-1)
55.63	1.6521	10.0	(3,1,-1)

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Energy Properties

Formation Energy/atom

-0.82887

eV/atom

Energy/atom

-17.84469

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8447

eV/atom

Volume/atom

18.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8960

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.880%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4568

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Tc-rich Multi-Component

Matrix Element

Tc · 0.400

Related Tasks

Related computation task IDs (1)

aaahaejz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201795

Reference Citation

The crystal structure and related material properties of Sr(TcP)2 were obtained from the Materials Project database (MP-ID: mp-3201795, 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_Sr(TcP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31578986
_cell_length_b   6.31579016
_cell_length_c   6.31579114
_cell_angle_alpha   142.24908296
_cell_angle_beta   142.24908479
_cell_angle_gamma   54.45377784
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr(TcP)2
_chemical_formula_sum   'Sr1 Tc2 P2'
_cell_volume   93.78310458
_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
  Sr  Sr0  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc1  1  0.25000000  0.75000000  0.50000000  1.0
  Tc  Tc2  1  0.75000000  0.25000000  0.50000000  1.0
  P  P3  1  0.64800958  0.64800958  0.00000000  1.0
  P  P4  1  0.35199042  0.35199042  1.00000000  1.0

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