CsNbV2Se3

High-Entropy Materials HEA

MP-ID: mp-3293909 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

CsNbV2Se3

MP-ID

mp-3293909

Elements

Sites

Density

5.0415

g/cm³

Volume

371.91

Å³

Cell a

9.8939

Cell b

9.7472

Cell c

4.4916

α Angle

90.00

β Angle

90.00

γ Angle

120.84

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
10.36	8.5393	81.7	(1,-1,0)
10.41	8.4950	85.4	(1,0,0)
10.57	8.3691	75.4	(0,1,0)
17.93	4.9469	12.5	(2,-1,0)
18.21	4.8723	9.3	(1,-2,0)
18.30	4.8476	9.7	(1,1,0)
20.80	4.2697	16.3	(2,-2,0)
20.91	4.2475	19.6	(2,0,0)
21.23	4.1845	15.1	(0,2,0)
22.36	3.9752	24.9	(1,-1,1)
22.39	3.9707	28.2	(1,0,1)
22.47	3.9576	11.9	(0,1,1)
26.81	3.3254	19.2	(2,-1,1)
27.00	3.3024	30.9	(1,-2,1)
27.06	3.2947	61.3	(1,1,1)
27.54	3.2393	1.6	(3,-2,0)
27.60	3.2321	29.6	(3,-1,0)
27.84	3.2042	14.2	(2,-3,0)
28.01	3.1855	3.5	(2,1,0)
28.09	3.1768	4.3	(1,-3,0)
28.19	3.1653	51.4	(1,2,0)
28.85	3.0946	31.2	(2,-2,1)
28.93	3.0861	26.0	(2,0,1)
29.17	3.0617	76.4	(0,2,1)

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Energy Properties

Formation Energy/atom

-1.02123

eV/atom

Energy/atom

-18.30071

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.3007

eV/atom

Volume/atom

26.57

Å³

c/a Ratio

0.4540

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9076

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.015880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

82.6783

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.012%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6251

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.163

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkqv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293909

Reference Citation

The crystal structure and related material properties of CsNbV2Se3 were obtained from the Materials Project database (MP-ID: mp-3293909, 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_CsNbV2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.89386851
_cell_length_b   9.74714949
_cell_length_c   4.49157114
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.83840934
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsNbV2Se3
_chemical_formula_sum   'Cs2 Nb2 V4 Se6'
_cell_volume   371.91290357
_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
  Cs  Cs0  1  0.33555536  0.65554849  0.25000000  1.0
  Cs  Cs1  1  0.66444464  0.34445151  0.75000000  1.0
  Nb  Nb2  1  0.11652577  0.13701563  0.25000000  1.0
  Nb  Nb3  1  0.88347423  0.86298437  0.75000000  1.0
  V  V4  1  0.80323390  0.97101351  0.25000000  1.0
  V  V5  1  0.02640531  0.82856094  0.25000000  1.0
  V  V6  1  0.97359469  0.17143906  0.75000000  1.0
  V  V7  1  0.19676610  0.02898649  0.75000000  1.0
  Se  Se8  1  0.94025338  0.27919972  0.25000000  1.0
  Se  Se9  1  0.05974662  0.72080028  0.75000000  1.0
  Se  Se10  1  0.72565651  0.67692092  0.25000000  1.0
  Se  Se11  1  0.32716551  0.03668391  0.25000000  1.0
  Se  Se12  1  0.67283449  0.96331609  0.75000000  1.0
  Se  Se13  1  0.27434349  0.32307908  0.75000000  1.0

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