SrYb7(Si4Mo3)4

高熵材料 HEA

MP-ID: mp-3293372 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

SrYb7(Si4Mo3)4

MP-ID

mp-3293372

Elements

Sites

Density

7.9281

g/cm³

Volume

607.31

Å³

Cell a

6.7216

Cell b

6.9279

Cell c

13.0419

α Angle

90.17

β Angle

89.99

γ Angle

90.06

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
6.78	13.0418	18.1	(0,0,1)
12.78	6.9279	4.1	(0,1,0)
13.17	6.7216	3.6	(1,0,0)
13.58	6.5209	3.8	(0,0,2)
14.49	6.1109	4.9	(0,1,1)
14.83	5.9751	2.7	(1,0,1)
14.83	5.9744	2.5	(1,0,-1)
18.38	4.8265	7.0	(1,-1,0)
18.40	4.8218	6.7	(1,1,0)
18.66	4.7552	1.3	(0,1,-2)
18.71	4.7415	1.2	(0,1,2)
18.96	4.6806	1.4	(1,0,2)
18.96	4.6800	1.5	(1,0,-2)
19.60	4.5296	3.2	(1,-1,1)
19.63	4.5234	2.2	(1,-1,-1)
19.64	4.5198	1.8	(1,1,1)
20.43	4.3473	1.1	(0,0,3)
22.90	3.8834	8.9	(1,-1,2)
22.92	3.8806	8.0	(1,1,-2)
22.95	3.8756	19.5	(1,-1,-2)
22.96	3.8735	20.0	(1,1,2)
24.14	3.6871	47.0	(0,1,-3)
24.20	3.6775	42.5	(0,1,3)
25.72	3.4639	23.4	(0,2,0)

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Energy Properties

Formation Energy/atom

-0.64322

eV/atom

Energy/atom

-20.75697

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7570

eV/atom

Volume/atom

16.87

Å³

c/a Ratio

1.9403

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0111

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

1.0479

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.300%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4037

smaller = more stable mixing

VEC

6.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjwe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293372

Reference Citation

The crystal structure and related material properties of SrYb7(Si4Mo3)4 were obtained from the Materials Project database (MP-ID: mp-3293372, 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_SrYb7(Si4Mo3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72159476
_cell_length_b   6.92790286
_cell_length_c   13.04188470
_cell_angle_alpha   90.16581196
_cell_angle_beta   89.99253110
_cell_angle_gamma   90.05612809
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrYb7(Si4Mo3)4
_chemical_formula_sum   'Sr1 Yb7 Si16 Mo12'
_cell_volume   607.31280901
_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
  Sr  Sr0  1  0.00052601  0.16336367  0.08971046  1.0
  Yb  Yb1  1  0.49947820  0.33352179  0.09212260  1.0
  Yb  Yb2  1  0.99929917  0.16639833  0.40892373  1.0
  Yb  Yb3  1  0.50027486  0.66707663  0.59124152  1.0
  Yb  Yb4  1  0.00128972  0.83423442  0.90626329  1.0
  Yb  Yb5  1  0.50244133  0.66600852  0.90657934  1.0
  Yb  Yb6  1  0.00059882  0.83382798  0.59134604  1.0
  Yb  Yb7  1  0.49937481  0.33370575  0.41011218  1.0
  Si  Si8  1  0.65717877  0.04332910  0.54502318  1.0
  Si  Si9  1  0.15806583  0.46108519  0.95205751  1.0
  Si  Si10  1  0.34943376  0.95010680  0.04446622  1.0
  Si  Si11  1  0.84322458  0.54234666  0.45537801  1.0
  Si  Si12  1  0.34273541  0.95723521  0.45562811  1.0
  Si  Si13  1  0.84224092  0.55009780  0.04378123  1.0
  Si  Si14  1  0.65364945  0.04422623  0.95157886  1.0
  Si  Si15  1  0.15689765  0.45663103  0.54521160  1.0
  Si  Si16  1  0.53609132  0.37490024  0.74878108  1.0
  Si  Si17  1  0.03635878  0.12719486  0.74938479  1.0
  Si  Si18  1  0.46399567  0.62353655  0.25177123  1.0
  Si  Si19  1  0.96234100  0.87066091  0.25340341  1.0
  Si  Si20  1  0.80060527  0.62745845  0.74858213  1.0
  Si  Si21  1  0.30090571  0.87469842  0.74907019  1.0
  Si  Si22  1  0.20122975  0.37626745  0.25294872  1.0
  Si  Si23  1  0.69568141  0.12380124  0.25300354  1.0
  Mo  Mo24  1  0.83720299  0.32925228  0.62747985  1.0
  Mo  Mo25  1  0.33740735  0.17153655  0.87040915  1.0
  Mo  Mo26  1  0.16247611  0.67039067  0.12962296  1.0
  Mo  Mo27  1  0.66197598  0.82745674  0.37363867  1.0
  Mo  Mo28  1  0.16346234  0.67073443  0.37363339  1.0
  Mo  Mo29  1  0.66059434  0.82578354  0.13027648  1.0
  Mo  Mo30  1  0.83593710  0.33268666  0.86959535  1.0
  Mo  Mo31  1  0.33691088  0.17137992  0.62771667  1.0
  Mo  Mo32  1  0.66199219  0.01241207  0.74881945  1.0
  Mo  Mo33  1  0.16205286  0.48985359  0.74892459  1.0
  Mo  Mo34  1  0.33890044  0.98550268  0.25197853  1.0
  Mo  Mo35  1  0.83716423  0.51129664  0.25153695  1.0

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