SmY5Cd23P

High-Entropy Materials HEA

MP-ID: mp-3294988 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

SmY5Cd23P

MP-ID

mp-3294988

Elements

Sites

Density

7.9084

g/cm³

Volume

674.29

Å³

Cell a

9.8597

Cell b

9.8345

Cell c

9.8345

α Angle

60.17

β Angle

59.92

γ Angle

59.92

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
11.01	8.0366	8.4	(1,0,0)
12.70	6.9718	8.3	(1,1,0)
12.76	6.9362	8.2	(0,1,1)
22.12	4.0183	4.7	(2,0,0)
27.90	3.1980	1.3	(3,1,1)
27.96	3.1911	3.6	(2,0,-1)
28.63	3.1179	3.2	(3,2,1)
28.75	3.1051	2.7	(1,-1,-2)
31.46	2.8438	16.2	(3,1,0)
31.46	2.8438	2.3	(1,0,3)
31.54	2.8365	6.2	(2,-1,-1)
33.40	2.6830	16.5	(3,2,0)
33.40	2.6830	16.5	(3,0,2)
33.45	2.6789	48.3	(3,0,0)
33.55	2.6708	19.0	(1,-2,-2)
36.45	2.4649	68.9	(4,2,2)
36.55	2.4586	33.3	(2,0,-2)
36.55	2.4586	100.0	(2,-2,0)
38.19	2.3566	5.2	(4,2,1)
38.19	2.3566	8.6	(4,2,3)
38.24	2.3538	9.8	(3,1,-1)
38.24	2.3538	5.9	(2,-2,1)
38.33	2.3483	9.1	(2,-1,-2)
38.33	2.3483	3.0	(2,3,4)

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Energy Properties

Formation Energy/atom

-0.38425

eV/atom

Energy/atom

-20.47484

eV/atom

Energy above Hull

0.0003

eV/atom

Uncorrected Energy

-20.4748

eV/atom

Volume/atom

22.48

Å³

c/a Ratio

0.9975

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0041

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

Cd · 0.767

Element Family

4d-TM

Solute Fraction

0.233

Interstitial Fraction

0.033

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7291

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.0616

J/mol·K

Ω Parameter

0.2723

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.392%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2189

smaller = more stable mixing

VEC

10.067

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.049

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5259

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmgi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294988

Reference Citation

The crystal structure and related material properties of SmY5Cd23P were obtained from the Materials Project database (MP-ID: mp-3294988, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_SmY5Cd23P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.85966665
_cell_length_b   9.83449292
_cell_length_c   9.83449181
_cell_angle_alpha   60.16942037
_cell_angle_beta   59.91529393
_cell_angle_gamma   59.91528931
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmY5Cd23P
_chemical_formula_sum   'Sm1 Y5 Cd23 P1'
_cell_volume   674.28800658
_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  0.20407265  0.79592735  0.79592735  1.0
  Y  Y1  1  0.80020990  0.80018459  0.19979010  1.0
  Y  Y2  1  0.19981541  0.80018459  0.19979010  1.0
  Y  Y3  1  0.79834573  0.20165427  0.20165427  1.0
  Y  Y4  1  0.19981541  0.19979010  0.80018459  1.0
  Y  Y5  1  0.80020990  0.19979010  0.80018459  1.0
  Cd  Cd6  1  0.83308584  0.83475269  0.49907563  1.0
  Cd  Cd7  1  0.83308584  0.49907563  0.83475269  1.0
  Cd  Cd8  1  0.50189319  0.83268156  0.83268156  1.0
  Cd  Cd9  1  0.83274270  0.83268156  0.83268156  1.0
  Cd  Cd10  1  0.16731844  0.16725730  0.49810681  1.0
  Cd  Cd11  1  0.16731844  0.49810681  0.16725730  1.0
  Cd  Cd12  1  0.50092437  0.16691416  0.16691416  1.0
  Cd  Cd13  1  0.16524731  0.16691416  0.16691416  1.0
  Cd  Cd14  1  0.62021866  0.62195811  0.13760556  1.0
  Cd  Cd15  1  0.62021866  0.13760556  0.62195811  1.0
  Cd  Cd16  1  0.13495751  0.62017022  0.62017022  1.0
  Cd  Cd17  1  0.62470306  0.62017022  0.62017022  1.0
  Cd  Cd18  1  0.37982978  0.37529694  0.86504249  1.0
  Cd  Cd19  1  0.37982978  0.86504249  0.37529694  1.0
  Cd  Cd20  1  0.86239444  0.37978134  0.37978134  1.0
  Cd  Cd21  1  0.37804189  0.37978134  0.37978134  1.0
  Cd  Cd22  1  0.99951762  0.00048238  0.50005456  1.0
  Cd  Cd23  1  0.49994544  0.00048238  0.50005456  1.0
  Cd  Cd24  1  0.99982098  0.50017902  0.50017902  1.0
  Cd  Cd25  1  0.49994544  0.50005456  0.00048238  1.0
  Cd  Cd26  1  0.99951762  0.50005456  0.00048238  1.0
  Cd  Cd27  1  0.49982098  0.00017902  0.00017902  1.0
  Cd  Cd28  1  0.49802640  0.50197360  0.50197360  1.0
  P  P29  1  0.99913060  0.00086940  0.00086940  1.0

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