Zr9Ti7(Si4W)4

高熵材料 HEA

MP-ID: mp-3295616 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Zr9Ti7(Si4W)4

MP-ID

mp-3295616

Elements

Sites

Density

6.7246

g/cm³

Volume

578.03

Å³

Cell a

6.7984

Cell b

6.7965

Cell c

12.5102

α Angle

90.14

β Angle

89.89

γ Angle

90.00

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
7.07	12.5102	2.5	(0,0,1)
14.82	5.9781	36.8	(1,0,1)
14.82	5.9780	43.6	(0,1,-1)
14.84	5.9685	49.1	(1,0,-1)
14.85	5.9661	42.3	(0,1,1)
19.26	4.6080	11.4	(0,1,-2)
19.26	4.6075	7.9	(1,0,2)
19.30	4.5987	16.2	(1,0,-2)
19.31	4.5971	12.3	(0,1,2)
19.77	4.4914	28.1	(1,-1,1)
19.79	4.4871	28.8	(1,1,-1)
19.79	4.4862	36.6	(1,1,1)
19.81	4.4823	35.3	(1,-1,-1)
23.31	3.8169	35.1	(1,-1,2)
23.34	3.8118	33.8	(1,1,-2)
23.34	3.8106	22.8	(1,1,2)
23.37	3.8057	22.8	(1,-1,-2)
25.03	3.5581	6.1	(0,1,-3)
25.03	3.5577	3.9	(1,0,3)
25.07	3.5516	6.8	(1,0,-3)
25.08	3.5506	5.2	(0,1,3)
26.22	3.3992	4.0	(2,0,0)
26.22	3.3982	1.7	(0,2,0)
27.20	3.2787	1.2	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.88796

eV/atom

Energy/atom

-18.69807

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.6981

eV/atom

Volume/atom

16.06

Å³

c/a Ratio

1.8402

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

0.3711

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.334%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3223

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-58.864

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9158

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnem

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295616

Reference Citation

The crystal structure and related material properties of Zr9Ti7(Si4W)4 were obtained from the Materials Project database (MP-ID: mp-3295616, 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_Zr9Ti7(Si4W)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79837238
_cell_length_b   6.79646396
_cell_length_c   12.51020960
_cell_angle_alpha   90.13552882
_cell_angle_beta   89.89034186
_cell_angle_gamma   90.00271351
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr9Ti7(Si4W)4
_chemical_formula_sum   'Zr9 Ti7 Si16 W4'
_cell_volume   578.03021801
_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
  Zr  Zr0  1  0.15190513  0.00156723  0.87333331  1.0
  Zr  Zr1  1  0.00175263  0.65839589  0.03200544  1.0
  Zr  Zr2  1  0.99732518  0.34184512  0.52866008  1.0
  Zr  Zr3  1  0.65758636  0.00179113  0.97011858  1.0
  Zr  Zr4  1  0.15864891  0.49878893  0.77973835  1.0
  Zr  Zr5  1  0.84144065  0.50233548  0.28043996  1.0
  Zr  Zr6  1  0.49991326  0.15972550  0.22130643  1.0
  Zr  Zr7  1  0.50102858  0.84061170  0.71809044  1.0
  Zr  Zr8  1  0.34092184  0.99837151  0.46927425  1.0
  Ti  Ti9  1  0.34756822  0.50516189  0.37663984  1.0
  Ti  Ti10  1  0.84767510  0.99559768  0.37343134  1.0
  Ti  Ti11  1  0.00596835  0.15242906  0.12624254  1.0
  Ti  Ti12  1  0.99445434  0.84851912  0.62635269  1.0
  Ti  Ti13  1  0.65246839  0.49404946  0.87642026  1.0
  Ti  Ti14  1  0.50512624  0.34951385  0.62202843  1.0
  Ti  Ti15  1  0.49743910  0.65050981  0.12535225  1.0
  Si  Si16  1  0.04467308  0.70650757  0.43579765  1.0
  Si  Si17  1  0.95130294  0.30081814  0.93664733  1.0
  Si  Si18  1  0.70542879  0.04570200  0.56339295  1.0
  Si  Si19  1  0.20643907  0.45451615  0.18650865  1.0
  Si  Si20  1  0.79425267  0.54466413  0.68438472  1.0
  Si  Si21  1  0.46008294  0.20798777  0.81218067  1.0
  Si  Si22  1  0.54556496  0.79430357  0.31479355  1.0
  Si  Si23  1  0.29814238  0.95261830  0.06898562  1.0
  Si  Si24  1  0.85727681  0.78863810  0.82036667  1.0
  Si  Si25  1  0.13285522  0.20701100  0.32244918  1.0
  Si  Si26  1  0.79385789  0.86792256  0.17825461  1.0
  Si  Si27  1  0.29173872  0.63335637  0.57177787  1.0
  Si  Si28  1  0.70713567  0.36611237  0.07336315  1.0
  Si  Si29  1  0.63261555  0.29338495  0.42717075  1.0
  Si  Si30  1  0.36970164  0.69856880  0.93086613  1.0
  Si  Si31  1  0.20813993  0.13588399  0.67317365  1.0
  W  W32  1  0.66961031  0.67080664  0.49955701  1.0
  W  W33  1  0.82745060  0.17287009  0.74822189  1.0
  W  W34  1  0.17044908  0.82940566  0.25137213  1.0
  W  W35  1  0.33206049  0.32970351  0.00130762  1.0

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