SmY(Tc2P)4

High-Entropy Materials HEA

MP-ID: mp-3295403 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

SmY(Tc2P)4

MP-ID

mp-3295403

Elements

Sites

Density

8.8622

g/cm³

Volume

214.95

Å³

Cell a

7.3835

Cell b

7.3835

Cell c

3.9429

α Angle

90.00

β Angle

90.00

γ Angle

89.72

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
11.99	7.3834	6.4	(1,0,0)
16.94	5.2336	9.6	(1,1,0)
17.02	5.2082	9.9	(1,-1,0)
24.11	3.6917	12.5	(2,0,0)
25.61	3.4780	4.7	(1,0,1)
26.95	3.3084	5.4	(2,1,0)
28.34	3.1492	8.2	(1,1,1)
28.39	3.1436	25.5	(1,-1,1)
33.25	2.6949	1.5	(2,0,1)
34.27	2.6168	2.4	(2,2,0)
34.44	2.6041	2.7	(2,-2,0)
35.42	2.5344	100.0	(2,1,1)
35.50	2.5286	99.5	(2,-1,1)
38.50	2.3383	46.6	(3,1,0)
38.62	2.3314	44.5	(3,-1,0)
41.41	2.1803	57.3	(2,2,1)
41.56	2.1730	41.6	(2,-2,1)
43.34	2.0878	1.6	(3,0,1)
44.13	2.0524	4.8	(3,2,0)
44.33	2.0432	10.9	(3,-2,0)
45.08	2.0112	28.2	(3,1,1)
45.18	2.0069	46.7	(3,-1,1)
46.04	1.9715	57.9	(0,0,2)
49.37	1.8459	1.3	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.78407

eV/atom

Energy/atom

-21.76779

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.7678

eV/atom

Volume/atom

15.35

Å³

c/a Ratio

0.5340

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

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

2.2859

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.635%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3079

smaller = more stable mixing

VEC

4.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.536

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmwh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295403

Reference Citation

The crystal structure and related material properties of SmY(Tc2P)4 were obtained from the Materials Project database (MP-ID: mp-3295403, 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_SmY(Tc2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38347371
_cell_length_b   7.38347371
_cell_length_c   3.94291659
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.72066771
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmY(Tc2P)4
_chemical_formula_sum   'Sm1 Y1 Tc8 P4'
_cell_volume   214.94824060
_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  0.50000000  0.50000000  0.50000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc2  1  0.66106206  0.91857743  0.50000000  1.0
  Tc  Tc3  1  0.33893794  0.08142257  0.50000000  1.0
  Tc  Tc4  1  0.15923216  0.58324978  0.00000000  1.0
  Tc  Tc5  1  0.84076784  0.41675022  0.00000000  1.0
  Tc  Tc6  1  0.91857743  0.66106206  0.50000000  1.0
  Tc  Tc7  1  0.08142257  0.33893794  0.50000000  1.0
  Tc  Tc8  1  0.58324978  0.15923216  0.00000000  1.0
  Tc  Tc9  1  0.41675022  0.84076784  0.00000000  1.0
  P  P10  1  0.78981806  0.21018194  0.50000000  1.0
  P  P11  1  0.21018194  0.78981806  0.50000000  1.0
  P  P12  1  0.28647794  0.28647794  0.00000000  1.0
  P  P13  1  0.71352206  0.71352206  0.00000000  1.0

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