SmZr(Tc2P)4

High-Entropy Materials HEA

MP-ID: mp-3293839 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

SmZr(Tc2P)4

MP-ID

mp-3293839

Elements

Sites

Density

9.0257

g/cm³

Volume

211.48

Å³

Cell a

7.3392

Cell b

7.3392

Cell c

3.9266

α Angle

90.00

β Angle

90.00

γ Angle

90.75

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
12.06	7.3386	3.4	(1,0,0)
16.98	5.2233	8.0	(1,-1,0)
17.20	5.1557	9.6	(1,1,0)
24.26	3.6693	12.5	(2,0,0)
25.73	3.4621	4.6	(1,0,1)
27.03	3.2991	6.5	(2,-1,0)
28.44	3.1386	7.4	(1,-1,1)
28.58	3.1238	25.2	(1,1,1)
33.42	2.6809	1.4	(2,0,1)
34.34	2.6116	1.7	(2,-2,0)
34.80	2.5778	3.0	(2,2,0)
35.54	2.5259	100.0	(2,-1,1)
35.77	2.5105	97.2	(2,1,1)
38.65	2.3298	47.3	(3,-1,0)
38.96	2.3116	41.1	(3,1,0)
41.53	2.1746	50.8	(2,-2,1)
41.92	2.1549	42.8	(2,2,1)
43.59	2.0762	1.6	(3,0,1)
44.23	2.0477	5.1	(3,-2,0)
44.80	2.0232	10.0	(3,2,0)
45.26	2.0036	28.5	(3,-1,1)
45.54	1.9921	42.6	(3,1,1)
46.24	1.9633	56.4	(0,0,2)
49.69	1.8348	1.1	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.75286

eV/atom

Energy/atom

-21.91060

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9106

eV/atom

Volume/atom

15.11

Å³

c/a Ratio

0.5350

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0152

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

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

2.8380

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.987%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2919

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.337

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkod

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293839

Reference Citation

The crystal structure and related material properties of SmZr(Tc2P)4 were obtained from the Materials Project database (MP-ID: mp-3293839, 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_SmZr(Tc2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33916894
_cell_length_b   7.33916894
_cell_length_c   3.92656265
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.74615206
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmZr(Tc2P)4
_chemical_formula_sum   'Sm1 Zr1 Tc8 P4'
_cell_volume   211.48008301
_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
  Sm  Sm0  1  0.00000000  0.00000000  0.50000000  1.0
  Zr  Zr1  1  0.50000000  0.50000000  0.00000000  1.0
  Tc  Tc2  1  0.34262774  0.08521124  0.00000000  1.0
  Tc  Tc3  1  0.57837926  0.16419862  0.50000000  1.0
  Tc  Tc4  1  0.42162074  0.83580138  0.50000000  1.0
  Tc  Tc5  1  0.65737226  0.91478876  0.00000000  1.0
  Tc  Tc6  1  0.16419862  0.57837926  0.50000000  1.0
  Tc  Tc7  1  0.83580138  0.42162074  0.50000000  1.0
  Tc  Tc8  1  0.08521124  0.34262774  0.00000000  1.0
  Tc  Tc9  1  0.91478876  0.65737226  0.00000000  1.0
  P  P10  1  0.78389702  0.21610298  0.00000000  1.0
  P  P11  1  0.70740005  0.70740005  0.50000000  1.0
  P  P12  1  0.29259995  0.29259995  0.50000000  1.0
  P  P13  1  0.21610298  0.78389702  0.00000000  1.0

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