Ti4ReSi3N

高熵材料 HEA

MP-ID: mp-3294116 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Ti4ReSi3N

MP-ID

mp-3294116

Elements

Sites

Density

6.6228

g/cm³

Volume

238.66

Å³

Cell a

7.3403

Cell b

7.3403

Cell c

5.1148

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
13.93	6.3569	28.8	(1,0,-1,0)
17.34	5.1148	32.9	(0,0,0,1)
22.31	3.9850	27.4	(1,0,-1,1)
24.25	3.6701	72.2	(2,-1,-1,0)
28.07	3.1784	4.6	(2,0,-2,0)
28.07	3.1784	9.2	(2,-2,0,0)
29.97	2.9819	33.9	(2,-1,-1,1)
29.97	2.9819	17.0	(1,-2,1,1)
33.19	2.6997	8.6	(2,0,-2,1)
37.43	2.4027	43.4	(3,-1,-2,0)
37.92	2.3726	30.0	(1,0,-1,2)
41.53	2.1747	27.8	(3,-1,-2,1)
41.53	2.1747	27.8	(3,-2,-1,1)
42.67	2.1190	44.5	(3,0,-3,0)
43.11	2.0983	100.0	(2,-1,-1,2)
45.52	1.9925	11.1	(2,0,-2,2)
46.38	1.9576	16.7	(3,0,-3,1)
49.68	1.8351	9.1	(4,-2,-2,0)
49.68	1.8351	4.6	(2,-4,2,0)
51.86	1.7631	7.8	(4,-1,-3,0)
52.24	1.7511	2.0	(3,-1,-2,2)
53.02	1.7273	14.4	(4,-2,-2,1)
53.77	1.7049	1.5	(0,0,0,3)
55.10	1.6668	5.7	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

-1.07237

eV/atom

Energy/atom

-16.58478

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.5848

eV/atom

Volume/atom

13.26

Å³

c/a Ratio

0.6968

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

Ti · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

0.2309

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.863%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4482

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-79.454

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkyu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294116

Reference Citation

The crystal structure and related material properties of Ti4ReSi3N were obtained from the Materials Project database (MP-ID: mp-3294116, 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_Ti4ReSi3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34028370
_cell_length_b   7.34028338
_cell_length_c   5.11482053
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999693
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4ReSi3N
_chemical_formula_sum   'Ti8 Re2 Si6 N2'
_cell_volume   238.66389110
_cell_formula_units_Z   2
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  0.22919263  1.00000000  0.74849952  1.0
  Ti  Ti1  1  0.77080737  0.00000000  0.25150048  1.0
  Ti  Ti2  1  1.00000000  0.22919263  0.74849952  1.0
  Ti  Ti3  1  0.00000000  0.77080737  0.25150048  1.0
  Ti  Ti4  1  0.77080737  0.77080737  0.74849952  1.0
  Ti  Ti5  1  0.22919263  0.22919263  0.25150048  1.0
  Ti  Ti6  1  0.33333300  0.66666700  0.50000000  1.0
  Ti  Ti7  1  0.66666700  0.33333300  0.50000000  1.0
  Re  Re8  1  0.66666700  0.33333300  0.00000000  1.0
  Re  Re9  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si10  1  0.58981105  0.00000000  0.76116000  1.0
  Si  Si11  1  0.41018895  1.00000000  0.23884000  1.0
  Si  Si12  1  0.00000000  0.58981105  0.76116000  1.0
  Si  Si13  1  1.00000000  0.41018895  0.23884000  1.0
  Si  Si14  1  0.41018895  0.41018895  0.76116000  1.0
  Si  Si15  1  0.58981105  0.58981105  0.23884000  1.0
  N  N16  1  0.00000000  0.00000000  0.50000000  1.0
  N  N17  1  0.00000000  0.00000000  0.00000000  1.0

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