La6MgCd22Si

High-Entropy Materials HEA

MP-ID: mp-3296884 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

La6MgCd22Si

MP-ID

mp-3296884

Elements

Sites

Density

7.6555

g/cm³

Volume

728.56

Å³

Cell a

10.1001

Cell b

10.1001

Cell c

10.1001

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
12.39	7.1419	16.1	(1,1,0)
17.56	5.0501	2.5	(1,0,-1)
27.21	3.2769	2.2	(2,0,-1)
27.93	3.1939	3.9	(2,1,-1)
30.66	2.9157	29.5	(2,-1,-1)
32.57	2.7489	52.7	(0,3,0)
32.57	2.7489	27.8	(3,3,1)
35.55	2.5250	100.0	(2,0,-2)
35.55	2.5250	50.0	(4,2,2)
37.24	2.4144	12.4	(2,1,-2)
37.24	2.4144	5.1	(4,3,2)
37.79	2.3806	17.0	(3,0,-1)
39.92	2.2585	13.8	(3,2,-1)
39.92	2.2585	1.3	(4,3,1)
41.45	2.1783	16.7	(3,-1,-1)
41.96	2.1534	1.9	(2,-2,2)
41.96	2.1534	5.8	(4,2,0)
45.34	2.0001	5.3	(3,0,-2)
48.98	1.8596	7.1	(4,0,-1)
51.16	1.7855	10.7	(4,4,0)
52.43	1.7450	2.6	(3,-2,-2)
52.43	1.7450	1.9	(5,2,0)
54.51	1.6834	8.6	(3,-3,0)
54.51	1.6834	10.6	(2,-3,-3)

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Energy Properties

Formation Energy/atom

-0.37897

eV/atom

Energy/atom

-21.50302

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5030

eV/atom

Volume/atom

24.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

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

0.2481

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.018%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2462

smaller = more stable mixing

VEC

9.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.802

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5598

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpbg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296884

Reference Citation

The crystal structure and related material properties of La6MgCd22Si were obtained from the Materials Project database (MP-ID: mp-3296884, 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_La6MgCd22Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.10013680
_cell_length_b   10.10013758
_cell_length_c   10.10013719
_cell_angle_alpha   60.00000446
_cell_angle_beta   60.00000192
_cell_angle_gamma   60.00000382
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La6MgCd22Si
_chemical_formula_sum   'La6 Mg1 Cd22 Si1'
_cell_volume   728.56256760
_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
  La  La0  1  0.78990349  0.78990349  0.21009651  1.0
  La  La1  1  0.21009651  0.78990349  0.21009651  1.0
  La  La2  1  0.78990349  0.21009651  0.21009651  1.0
  La  La3  1  0.21009651  0.21009651  0.78990349  1.0
  La  La4  1  0.78990349  0.21009651  0.78990349  1.0
  La  La5  1  0.21009651  0.78990349  0.78990349  1.0
  Mg  Mg6  1  0.50000000  0.50000000  0.50000000  1.0
  Cd  Cd7  1  0.83147554  0.83147554  0.50557237  1.0
  Cd  Cd8  1  0.83147554  0.50557237  0.83147554  1.0
  Cd  Cd9  1  0.50557237  0.83147554  0.83147554  1.0
  Cd  Cd10  1  0.83147554  0.83147554  0.83147554  1.0
  Cd  Cd11  1  0.16852446  0.16852446  0.49442763  1.0
  Cd  Cd12  1  0.16852446  0.49442763  0.16852446  1.0
  Cd  Cd13  1  0.49442763  0.16852446  0.16852446  1.0
  Cd  Cd14  1  0.16852446  0.16852446  0.16852446  1.0
  Cd  Cd15  1  0.62277874  0.62277874  0.13166177  1.0
  Cd  Cd16  1  0.62277874  0.13166177  0.62277874  1.0
  Cd  Cd17  1  0.13166177  0.62277874  0.62277874  1.0
  Cd  Cd18  1  0.62277874  0.62277874  0.62277874  1.0
  Cd  Cd19  1  0.37722126  0.37722126  0.86833823  1.0
  Cd  Cd20  1  0.37722126  0.86833823  0.37722126  1.0
  Cd  Cd21  1  0.86833823  0.37722126  0.37722126  1.0
  Cd  Cd22  1  0.37722126  0.37722126  0.37722126  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
  Si  Si29  1  0.00000000  0.00000000  0.00000000  1.0

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