BaTiSe3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079893 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

BaTiSe3

MP-ID

mp-1079893

Elements

Sites

Density

5.2938

g/cm³

Volume

264.79

Å³

Cell a

7.1083

Cell b

7.1083

Cell c

6.0512

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
14.39	6.1559	2.0	(1,0,-1,0)
20.58	4.3154	5.8	(1,0,-1,1)
25.06	3.5541	9.6	(2,-1,-1,0)
29.01	3.0780	12.5	(2,0,-2,0)
29.52	3.0256	22.0	(0,0,0,2)
32.64	2.7435	100.0	(2,0,-2,1)
32.99	2.7154	5.3	(1,0,-1,2)
41.58	2.1717	2.1	(3,-1,-2,1)
41.87	2.1577	26.0	(2,0,-2,2)
44.13	2.0520	2.0	(3,0,-3,0)
49.41	1.8444	2.8	(3,-1,-2,2)
51.42	1.7771	22.7	(4,-2,-2,0)
54.38	1.6871	22.8	(2,0,-2,3)
60.12	1.5390	1.6	(4,0,-4,0)
60.41	1.5323	17.2	(4,-2,-2,2)
61.27	1.5128	4.4	(0,0,0,4)
62.25	1.4915	15.2	(4,0,-4,1)
62.46	1.4869	1.5	(4,-1,-3,2)
67.26	1.3920	1.1	(2,-1,-1,4)
68.39	1.3717	5.8	(4,0,-4,2)
69.20	1.3577	2.2	(2,0,-2,4)
78.11	1.2235	8.0	(4,0,-4,3)
83.01	1.1634	1.4	(6,-2,-4,0)
84.02	1.1519	11.0	(4,-2,-2,4)

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Energy Properties

Formation Energy/atom

-1.77021

eV/atom

Energy/atom

-5.83066

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1892

eV/atom

Volume/atom

26.48

Å³

c/a Ratio

0.8513

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0012

μB

Mag. Ordering

Unknown

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

Se · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.462%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6856

smaller = more stable mixing

VEC

3.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.534

Family

Se-rich Multi-Component

Matrix Element

Se · 0.600

Related Tasks

Related computation task IDs (5)

aaadncvi aaadsxxv aaaemtpa aaaetzmb aaafiwfk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079893

Reference Citation

The crystal structure and related material properties of BaTiSe3 were obtained from the Materials Project database (MP-ID: mp-1079893, 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_BaTiSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.10825900
_cell_length_b   7.10825900
_cell_length_c   6.05122586
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999999
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiSe3
_chemical_formula_sum   'Ba2 Ti2 Se6'
_cell_volume   264.78933076
_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
  Ba  Ba0  1  0.33333300  0.66666700  0.75000000  1.0
  Ba  Ba1  1  0.66666700  0.33333300  0.25000000  1.0
  Ti  Ti2  1  -0.00000000  -0.00000000  0.50000000  1.0
  Ti  Ti3  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Se  Se4  1  0.16742457  0.83257543  0.25000000  1.0
  Se  Se5  1  0.16742457  0.33485114  0.25000000  1.0
  Se  Se6  1  0.66514886  0.83257543  0.25000000  1.0
  Se  Se7  1  0.83257543  0.16742457  0.75000000  1.0
  Se  Se8  1  0.83257543  0.66514886  0.75000000  1.0
  Se  Se9  1  0.33485114  0.16742457  0.75000000  1.0

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