Ti5Si2AsO

High-Entropy Materials HEA

MP-ID: mp-3294687 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Ti5Si2AsO

MP-ID

mp-3294687

Elements

Sites

Density

5.2102

g/cm³

Volume

246.32

Å³

Cell a

7.4350

Cell b

7.4192

Cell c

5.1598

α Angle

90.00

β Angle

90.00

γ Angle

120.07

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
13.76	6.4343	9.4	(1,-1,0)
13.76	6.4343	9.4	(1,0,0)
13.79	6.4207	25.9	(0,1,0)
22.08	4.0254	12.1	(1,-1,1)
23.94	3.7175	8.3	(2,-1,0)
27.79	3.2103	1.2	(0,2,0)
29.62	3.0162	1.5	(2,-1,1)
32.81	2.7300	15.5	(2,-2,1)
34.77	2.5799	32.2	(0,0,2)
36.94	2.4334	8.5	(3,-2,0)
37.00	2.4297	7.8	(2,-3,0)
37.00	2.4297	7.8	(2,1,0)
37.03	2.4275	32.3	(1,-3,0)
37.56	2.3946	3.3	(1,-1,2)
37.57	2.3939	23.7	(0,1,2)
41.01	2.2009	100.0	(3,-2,1)
41.06	2.1982	52.2	(2,-3,1)
41.06	2.1982	52.2	(2,1,1)
41.09	2.1966	15.1	(1,-3,1)
41.09	2.1966	15.1	(1,2,1)
42.13	2.1448	24.6	(3,-3,0)
42.13	2.1448	24.6	(3,0,0)
42.23	2.1402	35.4	(0,3,0)
42.66	2.1195	37.2	(2,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.34424

eV/atom

Energy/atom

-12.77939

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.7794

eV/atom

Volume/atom

13.68

Å³

c/a Ratio

0.6940

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0073

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.556

Element Family

3d-TM

Solute Fraction

0.444

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

0.1798

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.677%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5867

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-83.951

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflut

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294687

Reference Citation

The crystal structure and related material properties of Ti5Si2AsO were obtained from the Materials Project database (MP-ID: mp-3294687, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ti5Si2AsO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43499238
_cell_length_b   7.41922781
_cell_length_c   5.15980061
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.07033128
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Si2AsO
_chemical_formula_sum   'Ti10 Si4 As2 O2'
_cell_volume   246.31709968
_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  0.23462714  0.00000000  0.75000000  1.0
  Ti  Ti1  1  0.76537286  1.00000000  0.25000000  1.0
  Ti  Ti2  1  0.00732912  0.24256371  0.75000000  1.0
  Ti  Ti3  1  0.99267088  0.75743629  0.25000000  1.0
  Ti  Ti4  1  0.76476541  0.75743629  0.75000000  1.0
  Ti  Ti5  1  0.23523459  0.24256371  0.25000000  1.0
  Ti  Ti6  1  0.33333399  0.66666897  0.50000000  1.0
  Ti  Ti7  1  0.66666601  0.33333103  0.50000000  1.0
  Ti  Ti8  1  0.66666601  0.33333103  0.00000000  1.0
  Ti  Ti9  1  0.33333399  0.66666897  0.00000000  1.0
  Si  Si10  1  0.00005921  0.59121868  0.75000000  1.0
  Si  Si11  1  0.99994079  0.40878132  0.25000000  1.0
  Si  Si12  1  0.40884052  0.40878132  0.75000000  1.0
  Si  Si13  1  0.59115948  0.59121868  0.25000000  1.0
  As  As14  1  0.60320798  0.00000000  0.75000000  1.0
  As  As15  1  0.39679202  1.00000000  0.25000000  1.0
  O  O16  1  0.00000000  0.00000000  0.50000000  1.0
  O  O17  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link