Nb7CdS12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296459 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Nb7CdS12

MP-ID

mp-3296459

Elements

Sites

Density

4.9085

g/cm³

Volume

388.21

Å³

Cell a

5.8394

Cell b

5.8394

Cell c

13.1461

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

Crystal System

Trigonal

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
6.72	13.1461	3.2	(0,0,0,1)
13.47	6.5731	71.3	(0,0,0,2)
17.54	5.0571	8.1	(1,0,-1,0)
18.80	4.7199	40.6	(1,0,-1,1)
20.27	4.3820	1.0	(0,0,0,3)
22.18	4.0081	6.6	(1,-1,0,2)
22.18	4.0081	3.3	(1,0,-1,2)
26.92	3.3117	20.2	(1,0,-1,3)
27.13	3.2865	12.1	(0,0,0,4)
30.62	2.9197	64.7	(2,-1,-1,0)
31.39	2.8503	7.7	(1,-2,1,1)
31.39	2.8503	15.4	(2,-1,-1,1)
32.49	2.7557	3.8	(1,0,-1,4)
33.59	2.6683	11.8	(1,-2,1,2)
33.59	2.6683	23.5	(2,-1,-1,2)
35.50	2.5285	1.6	(2,0,-2,0)
36.18	2.4830	5.3	(2,-2,0,1)
36.18	2.4830	2.6	(2,0,-2,1)
37.00	2.4298	15.1	(2,-1,-1,3)
38.13	2.3599	2.3	(2,0,-2,2)
38.60	2.3328	5.5	(1,0,-1,5)
41.20	2.1910	1.7	(0,0,0,6)
41.22	2.1901	4.0	(2,-2,0,3)
41.22	2.1901	2.0	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-1.22295

eV/atom

Energy/atom

-15.70554

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.7055

eV/atom

Volume/atom

19.41

Å³

c/a Ratio

2.2513

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5104

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 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

0.8237

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8484

J/mol·K

Ω Parameter

0.2322

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.765%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4750

smaller = more stable mixing

VEC

5.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.137

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7498

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

S-rich Multi-Component

Matrix Element

S · 0.600

Related Tasks

Related computation task IDs (1)

aaahfokx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296459

Reference Citation

The crystal structure and related material properties of Nb7CdS12 were obtained from the Materials Project database (MP-ID: mp-3296459, 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_Nb7CdS12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83939675
_cell_length_b   5.83939757
_cell_length_c   13.14609574
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000679
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb7CdS12
_chemical_formula_sum   'Nb7 Cd1 S12'
_cell_volume   388.20705324
_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
  Nb  Nb0  1  0.66666700  0.33333300  0.75000000  1.0
  Nb  Nb1  1  0.00000000  0.00000000  0.51006594  1.0
  Nb  Nb2  1  0.00000000  0.00000000  0.98993406  1.0
  Nb  Nb3  1  0.33333300  0.66666700  0.98828518  1.0
  Nb  Nb4  1  0.66666700  0.33333300  0.99179497  1.0
  Nb  Nb5  1  0.66666700  0.33333300  0.50820503  1.0
  Nb  Nb6  1  0.33333300  0.66666700  0.51171482  1.0
  Cd  Cd7  1  0.33333300  0.66666700  0.25000000  1.0
  S  S8  1  0.33158994  0.32999412  0.39045001  1.0
  S  S9  1  0.67000588  0.00159781  0.39045001  1.0
  S  S10  1  0.99840219  0.66841006  0.39045001  1.0
  S  S11  1  0.33228795  0.33290286  0.62933871  1.0
  S  S12  1  0.00061391  0.66771205  0.62933871  1.0
  S  S13  1  0.66709714  0.99938609  0.62933871  1.0
  S  S14  1  0.66709714  0.66771205  0.87066129  1.0
  S  S15  1  0.33228795  0.99938609  0.87066129  1.0
  S  S16  1  0.00061391  0.33290286  0.87066129  1.0
  S  S17  1  0.67000588  0.66841006  0.10954999  1.0
  S  S18  1  0.99840219  0.32999412  0.10954999  1.0
  S  S19  1  0.33158994  0.00159781  0.10954999  1.0

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