BaTi2As2O

High-Entropy Materials HEA

MP-ID: mp-1018735 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

BaTi2As2O

MP-ID

mp-1018735

Elements

Sites

Density

5.4411

g/cm³

Volume

121.74

Å³

Cell a

4.0650

Cell b

4.0650

Cell c

7.3674

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
24.16	3.6837	5.1	(0,0,2)
25.02	3.5592	31.8	(1,0,1)
31.12	2.8744	27.1	(1,1,0)
32.81	2.7296	100.0	(1,0,2)
33.46	2.6778	42.6	(1,1,1)
39.78	2.2661	6.5	(1,1,2)
43.03	2.1020	4.6	(1,0,3)
44.58	2.0325	35.7	(2,0,0)
48.77	1.8671	18.4	(1,1,3)
49.49	1.8419	12.8	(0,0,4)
51.34	1.7796	2.1	(2,0,2)
51.80	1.7650	9.0	(2,1,1)
56.45	1.6302	40.7	(2,1,2)
59.62	1.5508	8.4	(1,1,4)
63.69	1.4611	3.1	(2,1,3)
64.88	1.4372	11.1	(2,2,0)
67.63	1.3853	3.1	(1,0,5)
68.78	1.3648	18.4	(2,0,4)
70.69	1.3326	1.9	(3,0,1)
72.02	1.3112	3.3	(1,1,5)
73.70	1.2855	4.7	(3,1,0)
74.63	1.2717	8.8	(3,0,2)
75.00	1.2663	7.8	(3,1,1)
78.87	1.2137	1.5	(3,1,2)

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Energy Properties

Formation Energy/atom

-1.69469

eV/atom

Energy/atom

-7.02772

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.9132

eV/atom

Volume/atom

20.29

Å³

c/a Ratio

1.8124

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0042

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 · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.2950

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.079%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7942

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadcqdl aaadmrkh aaadsrlq aaaeukvn aaafijmz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018735

Reference Citation

The crystal structure and related material properties of BaTi2As2O were obtained from the Materials Project database (MP-ID: mp-1018735, 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_BaTi2As2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06497100
_cell_length_b   4.06497100
_cell_length_c   7.36739300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2As2O
_chemical_formula_sum   'Ba1 Ti2 As2 O1'
_cell_volume   121.73872259
_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
  Ba  Ba0  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti1  1  0.00000000  0.50000000  0.00000000  1.0
  Ti  Ti2  1  0.50000000  0.00000000  0.00000000  1.0
  As  As3  1  0.00000000  0.00000000  0.24300500  1.0
  As  As4  1  0.00000000  0.00000000  0.75699500  1.0
  O  O5  1  0.50000000  0.50000000  0.00000000  1.0

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