Zr8Ti3Si16Mo9

高熵材料 HEA

MP-ID: mp-3293528 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Zr8Ti3Si16Mo9

MP-ID

mp-3293528

Elements

Sites

Density

6.4210

g/cm³

Volume

565.38

Å³

Cell a

6.7252

Cell b

6.7252

Cell c

12.5009

α Angle

89.85

β Angle

90.15

γ Angle

89.68

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
7.07	12.5008	2.7	(0,0,1)
13.17	6.7250	2.1	(1,0,0)
14.94	5.9290	2.1	(1,0,-1)
18.71	4.7422	1.8	(1,-1,0)
20.05	4.4284	3.0	(1,-1,1)
23.47	3.7912	1.5	(1,1,2)
25.11	3.5463	2.0	(1,0,-3)
25.17	3.5379	6.3	(1,0,3)
26.51	3.3625	8.0	(2,0,0)
27.45	3.2493	22.5	(2,0,-1)
27.49	3.2449	17.4	(2,0,1)
28.45	3.1378	31.7	(1,1,3)
28.46	3.1360	8.5	(1,-1,-3)
28.57	3.1244	15.5	(1,-1,3)
29.64	3.0142	1.0	(2,1,0)
30.15	2.9645	51.5	(2,0,-2)
30.21	2.9579	38.0	(2,0,2)
30.50	2.9310	11.8	(2,1,-1)
30.52	2.9295	3.1	(2,1,1)
30.61	2.9203	11.6	(2,-1,-1)
30.66	2.9156	9.2	(2,-1,1)
31.54	2.8370	7.4	(1,0,-4)
31.60	2.8313	16.8	(1,0,4)
32.98	2.7163	10.0	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.82024

eV/atom

Energy/atom

-17.37134

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3713

eV/atom

Volume/atom

15.70

Å³

c/a Ratio

1.8588

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0221

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

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

1.2483

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3784

J/mol·K

Ω Parameter

0.4401

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.844%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3025

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.716

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9005

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkce

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293528

Reference Citation

The crystal structure and related material properties of Zr8Ti3Si16Mo9 were obtained from the Materials Project database (MP-ID: mp-3293528, 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_Zr8Ti3Si16Mo9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72516488
_cell_length_b   6.72516514
_cell_length_c   12.50089938
_cell_angle_alpha   89.84889748
_cell_angle_beta   90.15110222
_cell_angle_gamma   89.68259167
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8Ti3Si16Mo9
_chemical_formula_sum   'Zr8 Ti3 Si16 Mo9'
_cell_volume   565.37610231
_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  0.33998329  0.99719768  0.46824159  1.0
  Zr  Zr1  1  0.50257189  0.83677127  0.71807912  1.0
  Zr  Zr2  1  0.49189248  0.16349353  0.21748404  1.0
  Zr  Zr3  1  0.83677127  0.50257189  0.28192088  1.0
  Zr  Zr4  1  0.16349353  0.49189248  0.78251596  1.0
  Zr  Zr5  1  0.66020227  0.00385017  0.96651222  1.0
  Zr  Zr6  1  0.99719768  0.33998329  0.53175841  1.0
  Zr  Zr7  1  0.00385017  0.66020227  0.03348778  1.0
  Ti  Ti8  1  0.16672500  0.83550195  0.24770130  1.0
  Ti  Ti9  1  0.83550195  0.16672500  0.75229870  1.0
  Ti  Ti10  1  0.66778890  0.66778890  0.50000000  1.0
  Si  Si11  1  0.20933666  0.12785174  0.67661779  1.0
  Si  Si12  1  0.37603443  0.70073737  0.92966715  1.0
  Si  Si13  1  0.62882843  0.29262760  0.42831725  1.0
  Si  Si14  1  0.70073737  0.37603443  0.07033285  1.0
  Si  Si15  1  0.29262760  0.62882843  0.57168275  1.0
  Si  Si16  1  0.79042242  0.87327214  0.17882711  1.0
  Si  Si17  1  0.12785174  0.20933666  0.32338221  1.0
  Si  Si18  1  0.87327214  0.79042242  0.82117289  1.0
  Si  Si19  1  0.28232268  0.96752720  0.05877014  1.0
  Si  Si20  1  0.53910719  0.79570757  0.31346284  1.0
  Si  Si21  1  0.45935425  0.20802514  0.81458333  1.0
  Si  Si22  1  0.79570757  0.53910719  0.68653716  1.0
  Si  Si23  1  0.20802514  0.45935425  0.18541667  1.0
  Si  Si24  1  0.70652955  0.04178352  0.56424597  1.0
  Si  Si25  1  0.96752720  0.28232268  0.94122986  1.0
  Si  Si26  1  0.04178352  0.70652955  0.43575403  1.0
  Mo  Mo27  1  0.33042529  0.33042529  0.00000000  1.0
  Mo  Mo28  1  0.16444287  0.99213119  0.86411731  1.0
  Mo  Mo29  1  0.49444735  0.67084179  0.12520639  1.0
  Mo  Mo30  1  0.50512462  0.34194021  0.62271128  1.0
  Mo  Mo31  1  0.67084179  0.49444735  0.87479361  1.0
  Mo  Mo32  1  0.34194021  0.50512462  0.37728872  1.0
  Mo  Mo33  1  0.84037228  0.99483008  0.37537892  1.0
  Mo  Mo34  1  0.99213119  0.16444287  0.13588269  1.0
  Mo  Mo35  1  0.99483008  0.84037228  0.62462108  1.0

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