NdPa(CoSi2)2

High-Entropy Materials HEA

MP-ID: mp-3247146 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

NdPa(CoSi2)2

MP-ID

mp-3247146

Elements

Sites

Density

7.6375

g/cm³

Volume

131.65

Å³

Cell a

8.4217

Cell b

8.4217

Cell c

3.9935

α Angle

90.00

β Angle

90.00

γ Angle

152.30

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
10.82	8.1769	17.4	(1,-1,0)
21.74	4.0885	41.5	(2,-2,0)
22.26	3.9935	3.2	(0,0,1)
22.72	3.9143	31.9	(1,0,0)
24.81	3.5884	43.2	(1,-1,1)
27.52	3.2414	7.3	(2,-1,0)
31.31	2.8568	23.1	(2,-2,1)
32.02	2.7954	80.1	(1,0,1)
32.86	2.7256	6.1	(3,-3,0)
35.34	2.5400	70.6	(3,-2,0)
35.68	2.5167	100.0	(2,-1,1)
40.05	2.2513	39.5	(3,-3,1)
42.16	2.1432	15.9	(3,-2,1)
44.31	2.0442	2.8	(4,-4,0)
44.84	2.0214	1.4	(4,-3,0)
44.97	2.0157	30.1	(1,1,0)
45.42	1.9968	29.2	(0,0,2)
46.40	1.9571	1.1	(2,0,0)
46.84	1.9398	1.1	(1,-1,2)
50.13	1.8197	16.8	(4,-4,1)
50.48	1.8079	9.6	(3,-1,0)
50.61	1.8035	5.1	(4,-3,1)
50.89	1.7942	9.4	(2,-2,2)
51.37	1.7787	8.2	(1,0,2)

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Energy Properties

Formation Energy/atom

-0.70867

eV/atom

Energy/atom

-21.68836

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6884

eV/atom

Volume/atom

16.46

Å³

c/a Ratio

0.4742

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

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.5769

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.263%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2642

smaller = more stable mixing

VEC

5.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.331

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctmg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247146

Reference Citation

The crystal structure and related material properties of NdPa(CoSi2)2 were obtained from the Materials Project database (MP-ID: mp-3247146, 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_NdPa(CoSi2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42170212
_cell_length_b   8.42170218
_cell_length_c   3.99352135
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.30391457
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdPa(CoSi2)2
_chemical_formula_sum   'Nd1 Pa1 Co2 Si4'
_cell_volume   131.64508463
_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
  Nd  Nd0  1  0.89311425  0.10688575  0.75000000  1.0
  Pa  Pa1  1  0.11044358  0.88955642  0.25000000  1.0
  Co  Co2  1  0.67612634  0.32387366  0.75000000  1.0
  Co  Co3  1  0.31898900  0.68101100  0.25000000  1.0
  Si  Si4  1  0.74975767  0.25024233  0.25000000  1.0
  Si  Si5  1  0.24910318  0.75089682  0.75000000  1.0
  Si  Si6  1  0.54203681  0.45796319  0.75000000  1.0
  Si  Si7  1  0.46042917  0.53957083  0.25000000  1.0

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