Y7Hf9(Si4Mo)4

高熵材料 HEA

MP-ID: mp-3293345 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Y7Hf9(Si4Mo)4

MP-ID

mp-3293345

Elements

Sites

Density

7.7034

g/cm³

Volume

660.02

Å³

Cell a

7.1150

Cell b

7.1088

Cell c

13.0492

α Angle

90.09

β Angle

90.03

γ Angle

89.93

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
6.77	13.0492	14.2	(0,0,1)
12.44	7.1150	3.6	(1,0,0)
12.45	7.1088	3.7	(0,1,0)
13.57	6.5246	2.7	(0,0,2)
14.17	6.2482	4.7	(1,0,-1)
14.18	6.2468	8.8	(0,1,-1)
14.18	6.2454	13.2	(1,0,1)
14.20	6.2383	1.4	(0,1,1)
17.63	5.0318	37.3	(1,1,0)
17.65	5.0259	38.7	(1,-1,0)
18.44	4.8107	2.4	(0,1,-2)
18.47	4.8030	1.7	(0,1,2)
18.89	4.6973	11.8	(1,1,-1)
18.91	4.6925	21.4	(1,1,1)
18.92	4.6913	12.3	(1,-1,1)
18.93	4.6889	10.6	(1,-1,-1)
20.42	4.3497	1.2	(0,0,3)
22.32	3.9831	5.2	(1,-1,2)
22.33	3.9816	2.9	(1,1,2)
22.34	3.9801	3.0	(1,-1,-2)
23.97	3.7130	1.1	(0,1,-3)
25.03	3.5575	18.1	(2,0,0)
25.05	3.5544	11.4	(0,2,0)
25.96	3.4327	30.1	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.83981

eV/atom

Energy/atom

-22.87386

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.8739

eV/atom

Volume/atom

18.33

Å³

c/a Ratio

1.8340

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

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

1.2695

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5550

J/mol·K

Ω Parameter

0.4222

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.676%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3511

smaller = more stable mixing

VEC

4.028

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.202

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9158

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjvd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293345

Reference Citation

The crystal structure and related material properties of Y7Hf9(Si4Mo)4 were obtained from the Materials Project database (MP-ID: mp-3293345, 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_Y7Hf9(Si4Mo)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11502739
_cell_length_b   7.10876822
_cell_length_c   13.04920991
_cell_angle_alpha   90.09277683
_cell_angle_beta   90.03062378
_cell_angle_gamma   89.93223034
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y7Hf9(Si4Mo)4
_chemical_formula_sum   'Y7 Hf9 Si16 Mo4'
_cell_volume   660.01561883
_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
  Y  Y0  1  0.49872662  0.15458203  0.53345134  1.0
  Y  Y1  1  0.50115444  0.84601637  0.03646931  1.0
  Y  Y2  1  0.65638252  0.00190983  0.28309283  1.0
  Y  Y3  1  0.34528298  0.99884621  0.78552498  1.0
  Y  Y4  1  0.84514164  0.50146142  0.96662826  1.0
  Y  Y5  1  0.15363525  0.49774618  0.46548877  1.0
  Y  Y6  1  0.00097494  0.65515662  0.71503859  1.0
  Hf  Hf7  1  0.00650708  0.34810885  0.21460193  1.0
  Hf  Hf8  1  0.49297652  0.35509131  0.12541776  1.0
  Hf  Hf9  1  0.50648012  0.64611946  0.62321583  1.0
  Hf  Hf10  1  0.85386136  0.00861378  0.87580735  1.0
  Hf  Hf11  1  0.14215052  0.99309141  0.37202924  1.0
  Hf  Hf12  1  0.64566162  0.50412535  0.37347476  1.0
  Hf  Hf13  1  0.35361285  0.49321396  0.87778255  1.0
  Hf  Hf14  1  0.00678372  0.85582959  0.12732049  1.0
  Hf  Hf15  1  0.99263096  0.14626548  0.62505100  1.0
  Si  Si16  1  0.80283719  0.14653002  0.07123225  1.0
  Si  Si17  1  0.20158340  0.85985284  0.56455851  1.0
  Si  Si18  1  0.64039603  0.70143733  0.81537549  1.0
  Si  Si19  1  0.35325279  0.29871014  0.31500652  1.0
  Si  Si20  1  0.85997281  0.20454700  0.43090611  1.0
  Si  Si21  1  0.13903455  0.79705179  0.93575382  1.0
  Si  Si22  1  0.71075405  0.63495707  0.18200714  1.0
  Si  Si23  1  0.29864443  0.35969636  0.68497819  1.0
  Si  Si24  1  0.55399120  0.20583802  0.93578241  1.0
  Si  Si25  1  0.44668946  0.79377683  0.43291958  1.0
  Si  Si26  1  0.70495113  0.94769085  0.68447079  1.0
  Si  Si27  1  0.29260533  0.05699532  0.18417481  1.0
  Si  Si28  1  0.79455740  0.44758191  0.56457530  1.0
  Si  Si29  1  0.20197664  0.54991539  0.06797067  1.0
  Si  Si30  1  0.94977669  0.69742250  0.31400986  1.0
  Si  Si31  1  0.05226728  0.29547629  0.81561944  1.0
  Mo  Mo32  1  0.67596282  0.32395337  0.75014261  1.0
  Mo  Mo33  1  0.32062310  0.67187557  0.24969000  1.0
  Mo  Mo34  1  0.82433227  0.82229998  0.49824675  1.0
  Mo  Mo35  1  0.17383031  0.17821454  0.00218377  1.0

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