PrSmTcC2

High-Entropy Materials HEA

MP-ID: mp-3292242 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

PrSmTcC2

MP-ID

mp-3292242

Elements

Sites

Density

7.5828

g/cm³

Volume

362.02

Å³

Cell a

5.3337

Cell b

6.6817

Cell c

10.1584

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
15.88	5.5823	2.3	(0,1,1)
17.46	5.0792	2.2	(0,0,2)
23.06	3.8564	11.2	(1,1,1)
26.68	3.3408	3.0	(0,2,0)
27.68	3.2222	24.1	(1,1,2)
29.58	3.0204	27.7	(0,1,3)
31.29	2.8587	73.3	(1,0,3)
31.60	2.8313	33.3	(1,2,0)
32.07	2.7912	37.5	(0,2,2)
32.84	2.7273	100.0	(1,2,1)
33.61	2.6668	79.0	(2,0,0)
34.11	2.6282	52.1	(1,1,3)
36.33	2.4730	2.3	(1,2,2)
37.83	2.3782	15.4	(0,2,3)
37.90	2.3739	17.1	(0,1,4)
41.51	2.1755	11.7	(0,3,1)
41.58	2.1720	1.0	(1,2,3)
41.64	2.1688	2.7	(1,1,4)
43.42	2.0842	1.6	(2,2,0)
44.41	2.0397	4.0	(0,3,2)
44.83	2.0218	8.2	(0,2,4)
45.37	1.9991	16.9	(2,1,3)
46.73	1.9438	6.7	(0,1,5)
47.13	1.9282	25.0	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.40241

eV/atom

Energy/atom

-21.40162

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.4016

eV/atom

Volume/atom

18.10

Å³

c/a Ratio

1.9046

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0033

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

C · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.666%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6265

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

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfies

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292242

Reference Citation

The crystal structure and related material properties of PrSmTcC2 were obtained from the Materials Project database (MP-ID: mp-3292242, 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_PrSmTcC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33366567
_cell_length_b   6.68165585
_cell_length_c   10.15835442
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSmTcC2
_chemical_formula_sum   'Pr4 Sm4 Tc4 C8'
_cell_volume   362.02057486
_cell_formula_units_Z   4
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
  Pr  Pr0  1  0.75000000  0.47252820  0.78965882  1.0
  Pr  Pr1  1  0.25000000  0.02747180  0.28965882  1.0
  Pr  Pr2  1  0.75000000  0.97252820  0.71034118  1.0
  Pr  Pr3  1  0.25000000  0.52747180  0.21034118  1.0
  Sm  Sm4  1  0.75000000  0.81844895  0.05297022  1.0
  Sm  Sm5  1  0.25000000  0.18155105  0.94702978  1.0
  Sm  Sm6  1  0.75000000  0.31844895  0.44702978  1.0
  Sm  Sm7  1  0.25000000  0.68155105  0.55297022  1.0
  Tc  Tc8  1  0.75000000  0.77167879  0.35754585  1.0
  Tc  Tc9  1  0.25000000  0.72832121  0.85754585  1.0
  Tc  Tc10  1  0.25000000  0.22832121  0.64245415  1.0
  Tc  Tc11  1  0.75000000  0.27167879  0.14245415  1.0
  C  C12  1  0.25000000  0.96167278  0.74147848  1.0
  C  C13  1  0.75000000  0.53832722  0.24147848  1.0
  C  C14  1  0.25000000  0.46167278  0.75852152  1.0
  C  C15  1  0.75000000  0.03832722  0.25852152  1.0
  C  C16  1  0.25000000  0.31506522  0.46586373  1.0
  C  C17  1  0.75000000  0.18493478  0.96586373  1.0
  C  C18  1  0.25000000  0.81506522  0.03413627  1.0
  C  C19  1  0.75000000  0.68493478  0.53413627  1.0

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