BaZrSe3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079300 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

BaZrSe3

MP-ID

mp-1079300

Elements

Sites

Density

5.2471

g/cm³

Volume

294.59

Å³

Cell a

7.2626

Cell b

7.2626

Cell c

6.4491

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

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
14.08	6.2896	12.1	(1,0,-1,0)
19.72	4.5028	4.5	(1,0,-1,1)
24.51	3.6313	20.1	(2,-1,-1,0)
27.66	3.2246	17.8	(0,0,0,2)
28.38	3.1448	5.4	(2,0,-2,0)
31.17	2.8694	17.1	(1,0,-1,2)
31.65	2.8266	100.0	(2,0,-2,1)
37.29	2.4111	1.0	(2,-1,-1,2)
37.85	2.3773	3.0	(3,-1,-2,0)
37.85	2.3773	1.5	(2,1,-3,0)
40.05	2.2514	39.3	(2,0,-2,2)
40.44	2.2305	2.2	(3,-1,-2,1)
40.44	2.2305	1.1	(2,1,-3,1)
43.15	2.0965	4.3	(3,0,-3,0)
47.52	1.9135	6.0	(3,-1,-2,2)
50.25	1.8157	27.6	(4,-2,-2,0)
51.49	1.7747	24.8	(2,0,-2,3)
57.13	1.6123	6.3	(0,0,0,4)
57.83	1.5945	1.1	(3,-1,-2,3)
58.32	1.5821	12.5	(4,-2,-2,2)
60.33	1.5343	3.4	(4,-1,-3,2)
60.33	1.5343	1.7	(3,1,-4,2)
60.62	1.5277	4.9	(4,-4,0,1)
60.62	1.5277	9.9	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

-1.87115

eV/atom

Energy/atom

-6.06203

eV/atom

Energy above Hull

0.0493

eV/atom

Uncorrected Energy

-5.7788

eV/atom

Volume/atom

29.46

Å³

c/a Ratio

0.8880

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

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

27.464%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7190

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

0.501

Family

Se-rich Multi-Component

Matrix Element

Se · 0.600

Related Tasks

Related computation task IDs (5)

aaadczyf aaadmyey aaadsrqt aaaergms aaafwzpl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079300

Reference Citation

The crystal structure and related material properties of BaZrSe3 were obtained from the Materials Project database (MP-ID: mp-1079300, 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_BaZrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26262050
_cell_length_b   7.26262050
_cell_length_c   6.44910600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000459
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrSe3
_chemical_formula_sum   'Ba2 Zr2 Se6'
_cell_volume   294.58920587
_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
  Zr  Zr2  1  0.00000000  0.00000000  0.50000000  1.0
  Zr  Zr3  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se4  1  0.17257300  0.82742700  0.25000000  1.0
  Se  Se5  1  0.17257300  0.34514700  0.25000000  1.0
  Se  Se6  1  0.65485300  0.82742700  0.25000000  1.0
  Se  Se7  1  0.82742700  0.17257300  0.75000000  1.0
  Se  Se8  1  0.82742700  0.65485300  0.75000000  1.0
  Se  Se9  1  0.34514700  0.17257300  0.75000000  1.0

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