Tb2NpAs3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248472 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tb2NpAs3

MP-ID

mp-3248472

Elements

Sites

Density

8.5726

g/cm³

Volume

151.01

Å³

Cell a

7.1909

Cell b

7.1909

Cell c

7.1909

α Angle

146.63

β Angle

131.83

γ Angle

59.86

Space Group

Immm

Point Group

mmm

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
14.21	6.2319	2.6	(1,1,-1)
16.70	5.3097	1.6	(1,0,0)
16.70	5.3097	1.6	(0,1,-1)
22.69	3.9195	1.7	(0,1,0)
26.28	3.3909	11.6	(2,1,-1)
26.28	3.3909	11.6	(1,2,-2)
26.39	3.3770	11.5	(1,-1,0)
26.39	3.3770	11.5	(0,0,1)
30.46	2.9344	50.3	(1,-1,1)
30.52	2.9287	100.0	(1,2,-1)
43.57	2.0773	19.0	(3,3,-3)
43.67	2.0729	18.9	(3,0,-1)
43.67	2.0729	18.9	(0,3,-2)
43.67	2.0729	37.7	(2,1,0)
43.85	2.0645	18.6	(1,-1,-1)
51.64	1.7699	1.9	(3,0,0)
51.64	1.7699	1.9	(0,3,-3)
51.66	1.7693	5.8	(4,2,-3)
51.66	1.7693	1.9	(3,3,-4)
51.71	1.7679	1.9	(2,-2,1)
51.71	1.7679	1.9	(1,-1,2)
51.85	1.7634	3.8	(3,0,-2)
51.85	1.7634	3.8	(1,2,0)
54.09	1.6955	10.1	(4,2,-2)

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Energy Properties

Formation Energy/atom

-1.67870

eV/atom

Energy/atom

-33.27865

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.2787

eV/atom

Volume/atom

25.17

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8351

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.690%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5042

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.438

Family

As-rich Multi-Component

Matrix Element

As · 0.500

Related Tasks

Related computation task IDs (1)

aaahcvlg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248472

Reference Citation

The crystal structure and related material properties of Tb2NpAs3 were obtained from the Materials Project database (MP-ID: mp-3248472, 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_Tb2NpAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19091787
_cell_length_b   7.19091721
_cell_length_c   7.19091617
_cell_angle_alpha   146.63139822
_cell_angle_beta   131.83220534
_cell_angle_gamma   59.86092507
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2NpAs3
_chemical_formula_sum   'Tb2 Np1 As3'
_cell_volume   151.01372935
_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
  Tb  Tb0  1  0.66592668  0.66592668  1.00000000  1.0
  Tb  Tb1  1  0.33407332  0.33407332  0.00000000  1.0
  Np  Np2  1  0.00000000  0.00000000  0.00000000  1.0
  As  As3  1  0.50000000  0.00000000  0.50000000  1.0
  As  As4  1  0.16690584  0.66690584  0.50000000  1.0
  As  As5  1  0.83309416  0.33309416  0.50000000  1.0

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