Sm4Zn3(Ga5Pd2)3

高熵材料 HEA

MP-ID: mp-3293027 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sm4Zn3(Ga5Pd2)3

MP-ID

mp-3293027

Elements

Sites

Density

8.6099

g/cm³

Volume

478.69

Å³

Cell a

7.5692

Cell b

7.5927

Cell c

9.5521

α Angle

90.00

β Angle

90.00

γ Angle

119.31

Space Group

Point Group

Crystal System

Monoclinic

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
18.58	4.7761	2.4	(0,0,2)
23.06	3.8575	1.0	(1,-1,2)
25.05	3.5549	7.8	(1,1,1)
25.25	3.5277	8.4	(1,-2,1)
25.31	3.5183	8.0	(2,-1,1)
26.93	3.3104	1.7	(0,2,0)
27.02	3.3001	1.6	(2,0,0)
27.26	3.2711	9.9	(2,-2,0)
28.54	3.1279	10.3	(0,2,1)
28.62	3.1192	11.0	(2,0,1)
29.90	2.9879	24.3	(1,1,2)
30.07	2.9717	25.8	(1,-2,2)
30.13	2.9661	26.2	(2,-1,2)
32.92	2.7208	4.0	(0,2,2)
32.99	2.7150	4.0	(2,0,2)
33.20	2.6988	19.1	(2,-2,2)
35.81	2.5077	7.5	(1,2,0)
35.86	2.5044	8.9	(2,1,0)
36.24	2.4791	4.8	(2,-3,0)
36.32	2.4737	4.0	(3,-2,0)
36.71	2.4484	96.9	(1,1,3)
36.84	2.4395	100.0	(1,-2,3)
36.89	2.4364	98.7	(2,-1,3)
37.06	2.4255	4.2	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.67329

eV/atom

Energy/atom

-16.92571

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9257

eV/atom

Volume/atom

17.10

Å³

c/a Ratio

1.2620

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.536

Element Family

PostTransition-Noble

Solute Fraction

0.464

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1818

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8252

J/mol·K

Ω Parameter

0.4803

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.206%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3053

smaller = more stable mixing

VEC

5.893

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.782

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8525

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjix

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293027

Reference Citation

The crystal structure and related material properties of Sm4Zn3(Ga5Pd2)3 were obtained from the Materials Project database (MP-ID: mp-3293027, 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_Sm4Zn3(Ga5Pd2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56915233
_cell_length_b   7.59274393
_cell_length_c   9.55210520
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.30910168
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm4Zn3(Ga5Pd2)3
_chemical_formula_sum   'Sm4 Zn3 Ga15 Pd6'
_cell_volume   478.69330998
_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  0.99636982  0.66878264  0.25000000  1.0
  Sm  Sm1  1  0.00260693  0.33092112  0.75000000  1.0
  Sm  Sm2  1  0.67163579  0.99950121  0.25000000  1.0
  Sm  Sm3  1  0.33092069  0.00284847  0.75000000  1.0
  Zn  Zn4  1  0.13951468  0.13852541  0.25000000  1.0
  Zn  Zn5  1  0.86559382  0.86505134  0.75000000  1.0
  Zn  Zn6  1  0.33947853  0.53998093  0.25000000  1.0
  Ga  Ga7  1  0.01031139  0.33599474  0.08387499  1.0
  Ga  Ga8  1  0.99319733  0.66740005  0.91939816  1.0
  Ga  Ga9  1  0.99319733  0.66740005  0.58060184  1.0
  Ga  Ga10  1  0.33279379  0.00342696  0.41759139  1.0
  Ga  Ga11  1  0.01031139  0.33599474  0.41612501  1.0
  Ga  Ga12  1  0.66833305  0.99520637  0.58121307  1.0
  Ga  Ga13  1  0.66833305  0.99520637  0.91878693  1.0
  Ga  Ga14  1  0.33279379  0.00342696  0.08240861  1.0
  Ga  Ga15  1  0.33393605  0.33362922  0.56289676  1.0
  Ga  Ga16  1  0.66099300  0.66380898  0.43002591  1.0
  Ga  Ga17  1  0.66099300  0.66380898  0.06997409  1.0
  Ga  Ga18  1  0.33393605  0.33362922  0.93710324  1.0
  Ga  Ga19  1  0.65940395  0.45896661  0.75000000  1.0
  Ga  Ga20  1  0.53624070  0.33886568  0.25000000  1.0
  Ga  Ga21  1  0.45985613  0.65902055  0.75000000  1.0
  Pd  Pd22  1  0.67317469  0.32742105  0.00021093  1.0
  Pd  Pd23  1  0.32740684  0.67313080  0.99663505  1.0
  Pd  Pd24  1  0.32740684  0.67313080  0.50336495  1.0
  Pd  Pd25  1  0.67317469  0.32742105  0.49978907  1.0
  Pd  Pd26  1  0.99904284  0.99874986  0.00088479  1.0
  Pd  Pd27  1  0.99904284  0.99874986  0.49911521  1.0

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