Ti17Re(Si8Mo)2

高熵材料 HEA

MP-ID: mp-3293646 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Ti17Re(Si8Mo)2

MP-ID

mp-3293646

Elements

Sites

Density

5.1040

g/cm³

Volume

533.95

Å³

Cell a

6.6350

Cell b

6.6350

Cell c

12.1290

α Angle

89.90

β Angle

90.10

γ Angle

89.92

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
7.29	12.1289	65.9	(0,0,1)
13.34	6.6349	27.6	(1,0,0)
15.21	5.8251	82.1	(1,0,-1)
15.23	5.8167	39.5	(1,0,1)
18.90	4.6949	7.4	(1,1,0)
18.93	4.6884	5.8	(1,-1,0)
19.82	4.4802	28.4	(1,0,-2)
19.85	4.4725	27.5	(1,0,2)
20.28	4.3783	11.2	(1,1,1)
20.29	4.3766	2.1	(1,-1,-1)
20.32	4.3695	15.9	(1,-1,1)
21.99	4.0430	5.6	(0,0,3)
23.96	3.7135	10.0	(1,-1,-2)
23.97	3.7124	24.1	(1,1,2)
24.02	3.7049	10.3	(1,-1,2)
25.79	3.4551	7.7	(1,0,-3)
25.83	3.4499	20.4	(1,0,3)
26.87	3.3175	10.0	(2,0,0)
27.87	3.2013	4.6	(0,2,1)
27.87	3.2013	4.6	(2,0,-1)
27.89	3.1985	2.7	(2,0,1)
29.13	3.0654	20.9	(1,-1,-3)
29.15	3.0636	10.6	(1,1,3)
29.15	3.0636	10.6	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.79327

eV/atom

Energy/atom

-13.70651

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.7065

eV/atom

Volume/atom

14.83

Å³

c/a Ratio

1.8280

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0030

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.472

Element Family

3d-TM

Solute Fraction

0.528

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9748

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1048

J/mol·K

Ω Parameter

0.2490

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.868%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2019

smaller = more stable mixing

VEC

4.194

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.594

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7032

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkgs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293646

Reference Citation

The crystal structure and related material properties of Ti17Re(Si8Mo)2 were obtained from the Materials Project database (MP-ID: mp-3293646, 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_Ti17Re(Si8Mo)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63495847
_cell_length_b   6.63495906
_cell_length_c   12.12895847
_cell_angle_alpha   89.90215553
_cell_angle_beta   90.09784039
_cell_angle_gamma   89.92056802
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti17Re(Si8Mo)2
_chemical_formula_sum   'Ti17 Re1 Si16 Mo2'
_cell_volume   533.94715821
_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
  Ti  Ti0  1  0.99677506  0.14855831  0.62376029  1.0
  Ti  Ti1  1  0.35234352  0.49689369  0.87163318  1.0
  Ti  Ti2  1  0.64884232  0.50501821  0.37197495  1.0
  Ti  Ti3  1  0.49689369  0.35234352  0.12836682  1.0
  Ti  Ti4  1  0.50501821  0.64884232  0.62802505  1.0
  Ti  Ti5  1  0.00527282  0.84938090  0.12090725  1.0
  Ti  Ti6  1  0.14855831  0.99677506  0.37623971  1.0
  Ti  Ti7  1  0.84938090  0.00527282  0.87909275  1.0
  Ti  Ti8  1  0.00112889  0.34188657  0.22165145  1.0
  Ti  Ti9  1  0.15769045  0.50183713  0.47040473  1.0
  Ti  Ti10  1  0.83739768  0.50001880  0.97254760  1.0
  Ti  Ti11  1  0.50183713  0.15769045  0.52959527  1.0
  Ti  Ti12  1  0.50001880  0.83739768  0.02745240  1.0
  Ti  Ti13  1  0.99942276  0.65968783  0.72178298  1.0
  Ti  Ti14  1  0.34188657  0.00112889  0.77834855  1.0
  Ti  Ti15  1  0.65968783  0.99942276  0.27821702  1.0
  Ti  Ti16  1  0.82947883  0.82947883  0.50000000  1.0
  Re  Re17  1  0.17105005  0.17105005  1.00000000  1.0
  Si  Si18  1  0.04540274  0.30182990  0.81560148  1.0
  Si  Si19  1  0.19672494  0.54065753  0.06306826  1.0
  Si  Si20  1  0.80298461  0.45530614  0.56454874  1.0
  Si  Si21  1  0.54065753  0.19672494  0.93693174  1.0
  Si  Si22  1  0.45530614  0.80298461  0.43545126  1.0
  Si  Si23  1  0.95606956  0.69845833  0.31459391  1.0
  Si  Si24  1  0.30182990  0.04540274  0.18439852  1.0
  Si  Si25  1  0.69845833  0.95606956  0.68540609  1.0
  Si  Si26  1  0.29293296  0.35984519  0.67294134  1.0
  Si  Si27  1  0.14037443  0.79436496  0.92242079  1.0
  Si  Si28  1  0.85843130  0.20626532  0.42470923  1.0
  Si  Si29  1  0.79436496  0.14037443  0.07757921  1.0
  Si  Si30  1  0.20626532  0.85843130  0.57529077  1.0
  Si  Si31  1  0.70755326  0.64131750  0.17363080  1.0
  Si  Si32  1  0.35984519  0.29293296  0.32705866  1.0
  Si  Si33  1  0.64131750  0.70755326  0.82636920  1.0
  Mo  Mo34  1  0.32788113  0.67092237  0.24809975  1.0
  Mo  Mo35  1  0.67092237  0.32788113  0.75190025  1.0

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