Sm7Zr(Si4Mo3)4

高熵材料 HEA

MP-ID: mp-3294914 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Sm7Zr(Si4Mo3)4

MP-ID

mp-3294914

Elements

Sites

Density

7.3934

g/cm³

Volume

616.38

Å³

Cell a

6.8029

Cell b

6.9746

Cell c

12.9911

α Angle

89.81

β Angle

90.01

γ Angle

90.12

Space Group

Point Group

Crystal System

Triclinic

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
6.80	12.9910	2.7	(0,0,1)
13.01	6.8029	1.2	(1,0,0)
14.39	6.1533	2.3	(0,1,1)
14.70	6.0270	1.0	(1,0,-1)
14.70	6.0261	1.1	(1,0,1)
18.20	4.8750	3.0	(1,-1,0)
18.24	4.8649	2.7	(1,1,0)
19.43	4.5678	1.2	(1,-1,-1)
19.47	4.5591	1.1	(1,1,1)
19.50	4.5527	2.5	(1,1,-1)
22.78	3.9035	14.5	(1,-1,-2)
22.81	3.8978	15.2	(1,1,2)
22.83	3.8945	7.8	(1,-1,2)
22.86	3.8898	7.2	(1,1,-2)
24.16	3.6843	25.8	(0,1,3)
24.23	3.6736	24.1	(0,1,-3)
25.54	3.4873	16.0	(0,2,0)
26.20	3.4014	24.1	(2,0,0)
27.10	3.2907	2.0	(2,0,-1)
27.46	3.2478	77.7	(0,0,4)
27.52	3.2414	15.9	(1,-1,-3)
27.55	3.2380	7.6	(1,1,3)
27.58	3.2337	13.7	(1,-1,3)
27.61	3.2311	8.6	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.63374

eV/atom

Energy/atom

-19.63719

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6372

eV/atom

Volume/atom

17.12

Å³

c/a Ratio

1.9096

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5161

J/mol·K

Ω Parameter

0.9230

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.215%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3607

smaller = more stable mixing

VEC

5.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.988

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmdm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294914

Reference Citation

The crystal structure and related material properties of Sm7Zr(Si4Mo3)4 were obtained from the Materials Project database (MP-ID: mp-3294914, 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_Sm7Zr(Si4Mo3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80288176
_cell_length_b   6.97457448
_cell_length_c   12.99105150
_cell_angle_alpha   89.81361751
_cell_angle_beta   90.01064288
_cell_angle_gamma   90.11889763
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm7Zr(Si4Mo3)4
_chemical_formula_sum   'Sm7 Zr1 Si16 Mo12'
_cell_volume   616.38449113
_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  0.99848093  0.16450049  0.09481186  1.0
  Sm  Sm1  1  0.00195185  0.83565655  0.90411718  1.0
  Sm  Sm2  1  0.50186698  0.66395821  0.90562474  1.0
  Sm  Sm3  1  0.00277167  0.83554209  0.59387758  1.0
  Sm  Sm4  1  0.49866809  0.33421374  0.09495334  1.0
  Sm  Sm5  1  0.00011455  0.16525779  0.40703100  1.0
  Sm  Sm6  1  0.49992003  0.33518769  0.40740766  1.0
  Zr  Zr7  1  0.50179746  0.66940414  0.59977195  1.0
  Si  Si8  1  0.03625959  0.14236900  0.74855636  1.0
  Si  Si9  1  0.96214869  0.85980023  0.25112727  1.0
  Si  Si10  1  0.46189730  0.63904247  0.25024634  1.0
  Si  Si11  1  0.53662651  0.36367724  0.74659979  1.0
  Si  Si12  1  0.30777762  0.87561878  0.74764091  1.0
  Si  Si13  1  0.69494670  0.11856666  0.25135543  1.0
  Si  Si14  1  0.19571182  0.37908547  0.25083015  1.0
  Si  Si15  1  0.79986248  0.62339329  0.74768150  1.0
  Si  Si16  1  0.16432369  0.46031508  0.54770532  1.0
  Si  Si17  1  0.84205084  0.54496289  0.45544943  1.0
  Si  Si18  1  0.34677217  0.95021255  0.45554702  1.0
  Si  Si19  1  0.84528697  0.54474997  0.04795857  1.0
  Si  Si20  1  0.65281025  0.03880273  0.54801085  1.0
  Si  Si21  1  0.15368526  0.45476342  0.95051815  1.0
  Si  Si22  1  0.65413382  0.04550529  0.95065038  1.0
  Si  Si23  1  0.34522808  0.95519938  0.04781652  1.0
  Mo  Mo24  1  0.16660581  0.50354002  0.74683290  1.0
  Mo  Mo25  1  0.83577737  0.50145188  0.25156212  1.0
  Mo  Mo26  1  0.33547034  0.99677824  0.25053332  1.0
  Mo  Mo27  1  0.66440348  0.99760942  0.74759752  1.0
  Mo  Mo28  1  0.33164900  0.16656127  0.62456489  1.0
  Mo  Mo29  1  0.66531975  0.82874792  0.37738362  1.0
  Mo  Mo30  1  0.16781217  0.66667201  0.37589813  1.0
  Mo  Mo31  1  0.66712423  0.83115403  0.12615810  1.0
  Mo  Mo32  1  0.83051148  0.33767447  0.62364855  1.0
  Mo  Mo33  1  0.33272035  0.16832152  0.87208597  1.0
  Mo  Mo34  1  0.83110265  0.33468538  0.87266618  1.0
  Mo  Mo35  1  0.16641004  0.66701670  0.12578241  1.0

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