CaNd(NbSe2)6

High-Entropy Materials HEA

MP-ID: mp-3292203 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

CaNd(NbSe2)6

MP-ID

mp-3292203

Elements

Sites

Density

5.8586

g/cm³

Volume

478.80

Å³

Cell a

6.1029

Cell b

6.1029

Cell c

14.8440

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
5.95	14.8440	12.9	(0,0,0,1)
11.92	7.4220	100.0	(0,0,0,2)
16.77	5.2853	4.3	(1,0,-1,0)
16.77	5.2852	2.1	(1,-1,0,0)
17.81	4.9791	6.7	(1,0,-1,1)
17.81	4.9791	6.7	(1,0,-1,-1)
17.81	4.9791	6.7	(1,-1,0,1)
17.93	4.9480	1.3	(0,0,0,3)
20.63	4.3053	3.1	(1,0,-1,2)
20.63	4.3052	3.1	(1,0,-1,-2)
20.63	4.3052	3.1	(1,-1,0,2)
23.98	3.7110	1.3	(0,0,0,4)
24.65	3.6121	3.9	(1,0,-1,3)
24.65	3.6121	3.9	(1,0,-1,-3)
24.65	3.6121	3.9	(1,-1,0,3)
29.27	3.0515	3.2	(1,1,-2,0)
29.27	3.0515	6.3	(2,-1,-1,0)
29.41	3.0371	1.4	(1,0,-1,4)
29.41	3.0371	1.4	(1,0,-1,-4)
29.41	3.0371	1.4	(1,-1,0,4)
29.89	2.9890	10.5	(1,1,-2,1)
29.89	2.9890	19.9	(1,1,-2,-1)
29.89	2.9890	39.7	(2,-1,-1,1)
29.89	2.9889	20.9	(2,-1,-1,-1)

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Energy Properties

Formation Energy/atom

-1.29813

eV/atom

Energy/atom

-19.12810

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.1281

eV/atom

Volume/atom

23.94

Å³

c/a Ratio

2.4323

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

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

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

4.3213

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.320%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5503

smaller = more stable mixing

VEC

4.150

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.311

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfidf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292203

Reference Citation

The crystal structure and related material properties of CaNd(NbSe2)6 were obtained from the Materials Project database (MP-ID: mp-3292203, 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_CaNd(NbSe2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.10289082
_cell_length_b   6.10289085
_cell_length_c   14.84402572
_cell_angle_alpha   89.99989368
_cell_angle_beta   89.99989368
_cell_angle_gamma   119.99940383
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNd(NbSe2)6
_chemical_formula_sum   'Ca1 Nd1 Nb6 Se12'
_cell_volume   478.80220604
_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
  Ca  Ca0  1  0.66666688  0.33333312  0.75000000  1.0
  Nd  Nd1  1  0.33333359  0.66666641  0.25000000  1.0
  Nb  Nb2  1  0.33333184  0.66666519  0.00173729  1.0
  Nb  Nb3  1  0.00000010  0.99999946  0.99947661  1.0
  Nb  Nb4  1  0.66666695  0.33333129  0.99875972  1.0
  Nb  Nb5  1  0.33333481  0.66666816  0.49826271  1.0
  Nb  Nb6  1  0.00000054  0.99999990  0.50052339  1.0
  Nb  Nb7  1  0.66666871  0.33333305  0.50124028  1.0
  Se  Se8  1  0.67420547  0.66599351  0.38817237  1.0
  Se  Se9  1  0.66508065  0.67134342  0.61134168  1.0
  Se  Se10  1  0.00626323  0.67134275  0.88865807  1.0
  Se  Se11  1  0.66507889  0.99373302  0.88865797  1.0
  Se  Se12  1  0.67422115  0.00823508  0.11182895  1.0
  Se  Se13  1  0.33400725  0.00821227  0.38817218  1.0
  Se  Se14  1  0.00626698  0.33492111  0.61134203  1.0
  Se  Se15  1  0.32865725  0.99373677  0.61134193  1.0
  Se  Se16  1  0.99178773  0.66599275  0.11182782  1.0
  Se  Se17  1  0.32865658  0.33491935  0.88865832  1.0
  Se  Se18  1  0.99176492  0.32577885  0.38817105  1.0
  Se  Se19  1  0.33400649  0.32579453  0.11182763  1.0

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