NaTi5Se8

高熵材料 HEA 传统材料 TRA

MP-ID: mp-977244 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

NaTi5Se8

MP-ID

mp-977244

Elements

Sites

Density

4.9224

g/cm³

Volume

301.59

Å³

Cell a

9.6564

Cell b

9.6564

Cell c

9.0408

α Angle

75.34

β Angle

75.34

γ Angle

21.73

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
9.65	9.1630	19.3	(1,1,0)
10.13	8.7355	31.4	(0,0,1)
12.06	7.3371	25.0	(1,1,1)
15.72	5.6385	3.0	(1,1,-1)
20.14	4.4086	3.1	(1,1,2)
24.15	3.6855	6.3	(2,2,-1)
26.49	3.3650	8.0	(1,0,1)
28.36	3.1469	1.2	(3,3,1)
29.03	3.0759	3.7	(2,1,1)
29.24	3.0543	3.9	(3,3,0)
30.70	2.9118	24.2	(0,0,3)
31.11	2.8751	48.1	(3,3,2)
31.56	2.8351	7.2	(1,0,2)
31.64	2.8283	100.0	(2,1,-1)
31.74	2.8193	4.4	(2,2,-2)
31.89	2.8066	1.0	(2,2,3)
32.95	2.7181	55.7	(2,1,2)
33.19	2.6989	2.6	(1,0,-2)
33.48	2.6763	21.7	(3,3,-1)
36.75	2.4457	16.2	(3,3,3)
37.08	2.4245	2.6	(3,2,2)
37.51	2.3974	26.6	(2,1,-2)
38.08	2.3630	6.7	(3,2,-1)
39.40	2.2869	40.2	(2,1,3)

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Energy Properties

Formation Energy/atom

-1.43765

eV/atom

Energy/atom

-6.35097

eV/atom

Energy above Hull

0.0098

eV/atom

Uncorrected Energy

-14.4018

eV/atom

Volume/atom

21.54

Å³

c/a Ratio

0.9363

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2801

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8760

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2831

J/mol·K

Ω Parameter

9.1073

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.195%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5699

smaller = more stable mixing

VEC

3.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.801

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7974

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.569

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (5)

aaadnmwt aaadtgnl aaaeufmk aaafsgae aaagbgdi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977244

Reference Citation

The crystal structure and related material properties of NaTi5Se8 were obtained from the Materials Project database (MP-ID: mp-977244, 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_NaTi5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.65639842
_cell_length_b   9.65639842
_cell_length_c   9.04082994
_cell_angle_alpha   75.34083829
_cell_angle_beta   75.34083829
_cell_angle_gamma   21.73102215
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi5Se8
_chemical_formula_sum   'Na1 Ti5 Se8'
_cell_volume   301.58735482
_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
  Na  Na0  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Ti  Ti2  1  0.34968006  0.34968006  0.98385351  1.0
  Ti  Ti3  1  0.29036637  0.29036637  0.35132394  1.0
  Ti  Ti4  1  0.70963363  0.70963363  0.64867606  1.0
  Ti  Ti5  1  0.65031994  0.65031994  0.01614649  1.0
  Se  Se6  1  0.42548839  0.42548839  0.17129993  1.0
  Se  Se7  1  0.91792517  0.91792517  0.80616727  1.0
  Se  Se8  1  0.83972780  0.83972780  0.49617948  1.0
  Se  Se9  1  0.76138506  0.76138506  0.15563711  1.0
  Se  Se10  1  0.23861494  0.23861494  0.84436289  1.0
  Se  Se11  1  0.16027220  0.16027220  0.50382052  1.0
  Se  Se12  1  0.08207483  0.08207483  0.19383273  1.0
  Se  Se13  1  0.57451161  0.57451161  0.82870007  1.0

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