Sm6MgCd22P

High-Entropy Materials HEA

MP-ID: mp-3292719 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sm6MgCd22P

MP-ID

mp-3292719

Elements

Sites

Density

8.3132

g/cm³

Volume

685.23

Å³

Cell a

9.8958

Cell b

9.8958

Cell c

9.8958

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
12.65	6.9974	8.4	(1,1,0)
17.93	4.9479	1.2	(1,0,-1)
27.79	3.2106	2.0	(3,2,2)
27.79	3.2106	1.4	(2,0,-1)
28.52	3.1293	2.2	(3,2,1)
31.31	2.8567	2.4	(3,3,2)
31.31	2.8567	25.9	(3,1,0)
33.27	2.6933	28.7	(3,3,1)
33.27	2.6933	54.0	(3,0,2)
36.31	2.4739	20.0	(2,4,2)
36.31	2.4739	100.0	(4,2,2)
38.04	2.3655	1.7	(4,3,2)
38.04	2.3655	11.2	(4,2,3)
38.60	2.3325	5.3	(4,3,3)
38.60	2.3325	11.3	(3,0,-1)
40.78	2.2128	7.4	(4,3,1)
42.35	2.1342	1.8	(4,4,3)
42.35	2.1342	7.4	(4,3,4)
42.35	2.1342	1.8	(1,0,4)
42.86	2.1098	5.8	(4,4,2)
42.86	2.1098	1.9	(2,-2,-2)
46.33	1.9597	3.2	(4,4,1)
46.33	1.9597	1.3	(3,0,4)
50.06	1.8220	2.8	(5,4,2)

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Energy Properties

Formation Energy/atom

-0.41756

eV/atom

Energy/atom

-21.54685

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5469

eV/atom

Volume/atom

22.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

Cd · 0.733

Element Family

4d-TM

Solute Fraction

0.267

Interstitial Fraction

0.033

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7761

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4523

J/mol·K

Ω Parameter

0.8960

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.230%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2392

smaller = more stable mixing

VEC

10.233

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.373

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5598

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfixb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292719

Reference Citation

The crystal structure and related material properties of Sm6MgCd22P were obtained from the Materials Project database (MP-ID: mp-3292719, 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_Sm6MgCd22P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.89577304
_cell_length_b   9.89577414
_cell_length_c   9.89577171
_cell_angle_alpha   59.99999517
_cell_angle_beta   59.99999150
_cell_angle_gamma   59.99999052
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm6MgCd22P
_chemical_formula_sum   'Sm6 Mg1 Cd22 P1'
_cell_volume   685.22641452
_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  0.79677165  0.79677165  0.20322835  1.0
  Sm  Sm1  1  0.20322835  0.79677165  0.20322835  1.0
  Sm  Sm2  1  0.79677165  0.20322835  0.20322835  1.0
  Sm  Sm3  1  0.20322835  0.20322835  0.79677165  1.0
  Sm  Sm4  1  0.79677165  0.20322835  0.79677165  1.0
  Sm  Sm5  1  0.20322835  0.79677165  0.79677165  1.0
  Mg  Mg6  1  0.50000000  0.50000000  0.50000000  1.0
  Cd  Cd7  1  0.83203039  0.83203039  0.50390584  1.0
  Cd  Cd8  1  0.83203039  0.50390584  0.83203039  1.0
  Cd  Cd9  1  0.50390584  0.83203039  0.83203039  1.0
  Cd  Cd10  1  0.83203039  0.83203039  0.83203039  1.0
  Cd  Cd11  1  0.16796961  0.16796961  0.49609416  1.0
  Cd  Cd12  1  0.16796961  0.49609416  0.16796961  1.0
  Cd  Cd13  1  0.49609416  0.16796961  0.16796961  1.0
  Cd  Cd14  1  0.16796961  0.16796961  0.16796961  1.0
  Cd  Cd15  1  0.62128808  0.62128808  0.13613376  1.0
  Cd  Cd16  1  0.62128808  0.13613376  0.62128808  1.0
  Cd  Cd17  1  0.13613376  0.62128808  0.62128808  1.0
  Cd  Cd18  1  0.62128808  0.62128808  0.62128808  1.0
  Cd  Cd19  1  0.37871192  0.37871192  0.86386624  1.0
  Cd  Cd20  1  0.37871192  0.86386624  0.37871192  1.0
  Cd  Cd21  1  0.86386624  0.37871192  0.37871192  1.0
  Cd  Cd22  1  0.37871192  0.37871192  0.37871192  1.0
  Cd  Cd23  1  0.00000000  0.00000000  0.50000000  1.0
  Cd  Cd24  1  0.50000000  0.00000000  0.50000000  1.0
  Cd  Cd25  1  0.00000000  0.50000000  0.50000000  1.0
  Cd  Cd26  1  0.50000000  0.50000000  0.00000000  1.0
  Cd  Cd27  1  0.00000000  0.50000000  0.00000000  1.0
  Cd  Cd28  1  0.50000000  0.00000000  0.00000000  1.0
  P  P29  1  0.00000000  0.00000000  0.00000000  1.0

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