Ba(TcP)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202383 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ba(TcP)2

MP-ID

mp-3202383

Elements

Sites

Density

6.4071

g/cm³

Volume

102.44

Å³

Cell a

6.8878

Cell b

6.8878

Cell c

6.8878

α Angle

145.86

β Angle

145.86

γ Angle

49.05

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
14.13	6.2665	43.4	(1,1,-1)
23.11	3.8480	51.6	(1,0,-1)
28.49	3.1332	70.6	(2,2,-2)
30.77	2.9054	77.7	(2,1,-2)
30.77	2.9054	25.9	(2,1,-1)
34.48	2.6011	100.0	(1,1,-2)
34.48	2.6011	100.0	(1,1,0)
42.43	2.1304	13.2	(3,2,-3)
42.43	2.1304	4.4	(3,2,-2)
42.82	2.1119	3.7	(2,2,-3)
42.82	2.1119	11.0	(3,1,-2)
44.83	2.0216	75.3	(1,-1,1)
47.24	1.9240	5.2	(2,0,-2)
47.24	1.9240	1.7	(2,0,0)
51.03	1.7897	12.9	(2,-1,0)
53.98	1.6987	35.2	(3,1,-3)
53.98	1.6987	11.7	(3,1,-1)
54.40	1.6866	40.7	(3,3,-4)
54.40	1.6866	40.7	(4,2,-3)
55.36	1.6594	9.3	(2,1,-3)
55.36	1.6594	27.8	(3,0,-1)
56.19	1.6371	2.4	(4,3,-4)
58.96	1.5666	12.3	(4,4,-4)
63.43	1.4665	4.0	(3,2,-4)

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Energy Properties

Formation Energy/atom

-0.83836

eV/atom

Energy/atom

-20.12498

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.1250

eV/atom

Volume/atom

20.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0190

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000190

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

27.413%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4799

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)

aaahafgp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202383

Reference Citation

The crystal structure and related material properties of Ba(TcP)2 were obtained from the Materials Project database (MP-ID: mp-3202383, 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_Ba(TcP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88784193
_cell_length_b   6.88784255
_cell_length_c   6.88784283
_cell_angle_alpha   145.86390113
_cell_angle_beta   145.86390354
_cell_angle_gamma   49.04895863
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(TcP)2
_chemical_formula_sum   'Ba1 Tc2 P2'
_cell_volume   102.44379413
_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
  Ba  Ba0  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc1  1  0.75000000  0.25000000  0.50000000  1.0
  Tc  Tc2  1  0.25000000  0.75000000  0.50000000  1.0
  P  P3  1  0.65413603  0.65413603  0.00000000  1.0
  P  P4  1  0.34586397  0.34586397  1.00000000  1.0

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