Nd(ThSe2)3

High-Entropy Materials HEA

MP-ID: mp-3297002 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

Nd(ThSe2)3

MP-ID

mp-3297002

Elements

Sites

Density

8.2117

g/cm³

Volume

531.47

Å³

Cell a

11.3735

Cell b

4.0682

Cell c

11.4863

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

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
7.70	11.4863	8.2	(0,0,1)
15.43	5.7431	16.4	(0,0,2)
17.30	5.1266	6.4	(1,0,2)
17.40	5.0964	4.1	(2,0,1)
21.85	4.0682	1.2	(0,1,0)
22.00	4.0409	85.3	(2,0,2)
23.19	3.8348	30.7	(0,1,1)
24.50	3.6338	27.4	(1,1,1)
24.53	3.6287	29.1	(1,0,3)
24.73	3.6001	44.3	(3,0,1)
26.95	3.3087	38.9	(2,1,0)
28.00	3.1868	56.6	(1,1,2)
28.06	3.1795	6.4	(2,1,1)
28.10	3.1760	3.5	(2,0,3)
28.20	3.1640	9.8	(3,0,2)
31.15	2.8716	8.2	(0,0,4)
31.20	2.8670	50.7	(2,1,2)
31.46	2.8434	12.7	(4,0,0)
32.10	2.7882	52.4	(0,1,3)
32.15	2.7842	6.7	(1,0,4)
32.44	2.7601	32.0	(4,0,1)
33.08	2.7080	100.0	(1,1,3)
33.23	2.6961	65.6	(3,1,1)
35.01	2.5633	37.9	(2,0,4)

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Energy Properties

Formation Energy/atom

-2.03301

eV/atom

Energy/atom

-35.60433

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.6043

eV/atom

Volume/atom

26.57

Å³

c/a Ratio

1.0099

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0129

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003790

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

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.957%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6335

smaller = more stable mixing

VEC

3.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpfu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3297002

Reference Citation

The crystal structure and related material properties of Nd(ThSe2)3 were obtained from the Materials Project database (MP-ID: mp-3297002, 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_Nd(ThSe2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.37352570
_cell_length_b   4.06823294
_cell_length_c   11.48628926
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd(ThSe2)3
_chemical_formula_sum   'Nd2 Th6 Se12'
_cell_volume   531.47234891
_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
  Nd  Nd0  1  0.47574320  0.25000000  0.18488753  1.0
  Nd  Nd1  1  0.97574320  0.25000000  0.31511247  1.0
  Th  Th2  1  0.52387116  0.75000000  0.81744052  1.0
  Th  Th3  1  0.02387116  0.75000000  0.68255948  1.0
  Th  Th4  1  0.69527800  0.75000000  0.48625235  1.0
  Th  Th5  1  0.19527800  0.75000000  0.01374765  1.0
  Th  Th6  1  0.30303373  0.25000000  0.50985221  1.0
  Th  Th7  1  0.80303373  0.25000000  0.99014779  1.0
  Se  Se8  1  0.55255365  0.25000000  0.62491256  1.0
  Se  Se9  1  0.05255365  0.25000000  0.87508744  1.0
  Se  Se10  1  0.44776835  0.75000000  0.37896775  1.0
  Se  Se11  1  0.94776835  0.75000000  0.12103225  1.0
  Se  Se12  1  0.62326038  0.75000000  0.05610071  1.0
  Se  Se13  1  0.12326038  0.75000000  0.44389929  1.0
  Se  Se14  1  0.37788482  0.25000000  0.94317500  1.0
  Se  Se15  1  0.87788482  0.25000000  0.55682500  1.0
  Se  Se16  1  0.71559374  0.25000000  0.29997837  1.0
  Se  Se17  1  0.21559374  0.25000000  0.20002163  1.0
  Se  Se18  1  0.28501398  0.75000000  0.70103767  1.0
  Se  Se19  1  0.78501398  0.75000000  0.79896233  1.0

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