Pr3Nd(SiTc2)8

High-Entropy Materials HEA

MP-ID: mp-3292809 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Pr3Nd(SiTc2)8

MP-ID

mp-3292809

Elements

Sites

Density

8.4140

g/cm³

Volume

465.68

Å³

Cell a

4.1773

Cell b

7.2249

Cell c

15.4300

α Angle

89.97

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
13.53	6.5446	29.8	(0,1,1)
13.54	6.5416	30.4	(0,1,-1)
16.81	5.2751	1.2	(0,1,2)
16.82	5.2719	1.2	(0,1,-2)
22.04	4.0322	13.3	(1,0,1)
23.06	3.8575	9.2	(0,0,4)
24.62	3.6164	8.7	(1,1,0)
24.64	3.6124	10.7	(0,2,0)
25.29	3.5212	13.6	(1,1,1)
25.30	3.5207	13.4	(1,1,-1)
25.32	3.5178	7.0	(0,2,1)
25.33	3.5169	7.0	(0,2,-1)
26.18	3.4037	1.6	(0,1,4)
26.19	3.4020	1.6	(0,1,-4)
27.23	3.2748	9.1	(1,1,2)
27.24	3.2741	8.8	(1,1,-2)
30.21	2.9587	2.0	(1,1,3)
30.22	2.9579	2.0	(1,1,-3)
30.22	2.9570	10.0	(0,2,3)
30.24	2.9553	10.0	(0,2,-3)
31.52	2.8386	11.6	(0,1,5)
31.53	2.8373	11.8	(0,1,-5)
33.30	2.6908	5.4	(1,2,1)
33.30	2.6904	5.4	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.56825

eV/atom

Energy/atom

-22.11306

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1131

eV/atom

Volume/atom

16.63

Å³

c/a Ratio

3.6938

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Tc · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0360

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6136

J/mol·K

Ω Parameter

12.1177

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.410%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2686

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.455

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7473

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjan

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292809

Reference Citation

The crystal structure and related material properties of Pr3Nd(SiTc2)8 were obtained from the Materials Project database (MP-ID: mp-3292809, 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_Pr3Nd(SiTc2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17732149
_cell_length_b   7.22485614
_cell_length_c   15.42997127
_cell_angle_alpha   89.96582777
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3Nd(SiTc2)8
_chemical_formula_sum   'Pr3 Nd1 Si8 Tc16'
_cell_volume   465.68488793
_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
  Pr  Pr0  1  0.00000000  0.58301737  0.11643069  1.0
  Pr  Pr1  1  0.00000000  0.41743973  0.88322497  1.0
  Pr  Pr2  1  0.50000000  0.08245866  0.38377197  1.0
  Nd  Nd3  1  0.50000000  0.91673633  0.61642379  1.0
  Si  Si4  1  0.00000000  0.81832842  0.47346602  1.0
  Si  Si5  1  0.00000000  0.17991803  0.52727414  1.0
  Si  Si6  1  0.50000000  0.31839167  0.02703825  1.0
  Si  Si7  1  0.50000000  0.68207662  0.97265424  1.0
  Si  Si8  1  0.00000000  0.29914389  0.27393435  1.0
  Si  Si9  1  0.00000000  0.70243943  0.72576790  1.0
  Si  Si10  1  0.50000000  0.79901230  0.22636654  1.0
  Si  Si11  1  0.50000000  0.20119575  0.77317154  1.0
  Tc  Tc12  1  0.00000000  0.13441743  0.05296715  1.0
  Tc  Tc13  1  0.00000000  0.86596838  0.94672802  1.0
  Tc  Tc14  1  0.50000000  0.63389525  0.44750546  1.0
  Tc  Tc15  1  0.50000000  0.36447046  0.55334253  1.0
  Tc  Tc16  1  0.00000000  0.72822267  0.31877349  1.0
  Tc  Tc17  1  0.00000000  0.27077566  0.68128396  1.0
  Tc  Tc18  1  0.50000000  0.22851211  0.18168438  1.0
  Tc  Tc19  1  0.50000000  0.77214862  0.81804175  1.0
  Tc  Tc20  1  0.00000000  0.43840305  0.41981210  1.0
  Tc  Tc21  1  0.00000000  0.56105994  0.58092052  1.0
  Tc  Tc22  1  0.50000000  0.93882996  0.08049217  1.0
  Tc  Tc23  1  0.50000000  0.06159225  0.91917854  1.0
  Tc  Tc24  1  0.00000000  0.99427065  0.20704933  1.0
  Tc  Tc25  1  0.00000000  0.00611385  0.79273395  1.0
  Tc  Tc26  1  0.50000000  0.49431913  0.29340629  1.0
  Tc  Tc27  1  0.50000000  0.50683939  0.70655696  1.0

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