Ti3AsN

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200725 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Ti3AsN

MP-ID

mp-3200725

Elements

Sites

Density

5.8065

g/cm³

Volume

133.00

Å³

Cell a

5.4036

Cell b

5.4036

Cell c

7.9282

α Angle

90.00

β Angle

90.00

γ Angle

144.93

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
17.21	5.1526	9.6	(1,-1,0)
22.43	3.9641	6.8	(0,0,2)
28.41	3.1419	16.7	(1,-1,2)
30.93	2.8907	16.7	(1,0,1)
36.68	2.4502	5.6	(2,-2,1)
36.77	2.4441	43.9	(1,0,2)
38.08	2.3630	41.9	(2,-1,0)
38.28	2.3515	37.6	(1,-1,3)
39.81	2.2646	100.0	(2,-1,1)
41.82	2.1602	51.5	(2,-2,2)
44.64	2.0297	5.5	(2,-1,2)
45.05	2.0123	26.2	(1,0,3)
45.05	2.0123	26.2	(0,1,3)
45.78	1.9821	23.1	(0,0,4)
49.26	1.8499	1.4	(1,-1,4)
49.40	1.8448	1.0	(2,-2,3)
51.91	1.7615	11.2	(2,-1,3)
52.55	1.7414	2.8	(3,-2,0)
53.34	1.7175	2.7	(3,-3,0)
53.90	1.7009	6.7	(3,-2,1)
54.68	1.6786	7.1	(3,-3,1)
54.96	1.6706	2.5	(1,0,4)
56.53	1.6279	23.6	(1,1,0)
57.83	1.5944	4.3	(3,-2,2)

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Energy Properties

Formation Energy/atom

-1.39157

eV/atom

Energy/atom

-13.92148

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.9215

eV/atom

Volume/atom

13.30

Å³

c/a Ratio

1.4672

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.1531

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.537%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5905

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-72.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.699

Family

Ti-based Alloy

Matrix Element

Ti · 0.600

Related Tasks

Related computation task IDs (1)

aaahacuv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200725

Reference Citation

The crystal structure and related material properties of Ti3AsN were obtained from the Materials Project database (MP-ID: mp-3200725, 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

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Raw CIF Data

# generated using pymatgen
data_Ti3AsN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40361426
_cell_length_b   5.40361406
_cell_length_c   7.92823688
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   144.93445292
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3AsN
_chemical_formula_sum   'Ti6 As2 N2'
_cell_volume   132.99805095
_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  0.94635526  0.05364474  0.25000000  1.0
  Ti  Ti1  1  0.05364474  0.94635526  0.75000000  1.0
  Ti  Ti2  1  0.62972033  0.37027967  0.44828678  1.0
  Ti  Ti3  1  0.37027967  0.62972033  0.55171322  1.0
  Ti  Ti4  1  0.62972033  0.37027967  0.05171322  1.0
  Ti  Ti5  1  0.37027967  0.62972033  0.94828678  1.0
  As  As6  1  0.25458223  0.74541777  0.25000000  1.0
  As  As7  1  0.74541777  0.25458223  0.75000000  1.0
  N  N8  1  0.00000000  0.00000000  0.50000000  1.0
  N  N9  1  0.00000000  0.00000000  0.00000000  1.0

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