Tb9Nd3(SiI3)4

High-Entropy Materials HEA

MP-ID: mp-3293069 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Tb9Nd3(SiI3)4

MP-ID

mp-3293069

Elements

Sites

Density

6.3962

g/cm³

Volume

908.19

Å³

Cell a

10.5706

Cell b

10.5560

Cell c

10.5691

α Angle

109.68

β Angle

109.38

γ Angle

109.33

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
10.23	8.6453	7.6	(1,0,0)
10.24	8.6354	6.0	(0,1,-1)
10.26	8.6251	6.4	(1,0,-1)
10.27	8.6171	7.7	(0,1,0)
17.78	4.9875	2.4	(2,0,-1)
17.78	4.9875	2.4	(1,0,1)
17.79	4.9859	1.9	(1,1,0)
17.79	4.9859	1.9	(2,-1,0)
17.79	4.9852	1.9	(1,1,-2)
17.79	4.9852	1.9	(0,1,-2)
17.81	4.9806	2.4	(0,2,-1)
17.81	4.9806	2.4	(1,-2,1)
17.83	4.9759	3.5	(1,0,-2)
17.83	4.9747	7.3	(0,1,1)
17.85	4.9697	3.4	(1,-2,0)
27.30	3.2665	4.2	(3,0,-1)
27.30	3.2665	4.2	(2,0,1)
27.31	3.2661	4.6	(2,1,0)
27.31	3.2661	4.6	(3,-1,0)
27.32	3.2642	4.5	(1,2,-3)
27.32	3.2642	4.5	(0,2,-3)
27.33	3.2632	4.5	(3,0,-2)
27.33	3.2632	4.5	(1,0,2)
27.34	3.2625	4.6	(2,1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-1.34294

eV/atom

Energy/atom

-26.31048

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.3105

eV/atom

Volume/atom

32.44

Å³

c/a Ratio

0.9999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0391

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2452

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3530

J/mol·K

Ω Parameter

5.0741

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.965%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7176

smaller = more stable mixing

VEC

5.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.182

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8983

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjkn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293069

Reference Citation

The crystal structure and related material properties of Tb9Nd3(SiI3)4 were obtained from the Materials Project database (MP-ID: mp-3293069, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Tb9Nd3(SiI3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.57061895
_cell_length_b   10.55603368
_cell_length_c   10.56906841
_cell_angle_alpha   109.68008645
_cell_angle_beta   109.37660228
_cell_angle_gamma   109.32643635
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb9Nd3(SiI3)4
_chemical_formula_sum   'Tb9 Nd3 Si4 I12'
_cell_volume   908.18835509
_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  0.23068800  0.46181966  0.48079541  1.0
  Tb  Tb1  1  0.26898720  0.75006869  0.23092761  1.0
  Tb  Tb2  1  0.03877203  0.26938601  0.01938601  1.0
  Tb  Tb3  1  0.01848079  0.03782617  0.26899478  1.0
  Tb  Tb4  1  0.48012324  0.74956784  0.01884349  1.0
  Tb  Tb5  1  0.48012524  0.23055640  0.46127975  1.0
  Tb  Tb6  1  0.01848079  0.48065463  0.74948602  1.0
  Tb  Tb7  1  0.26898720  0.01891751  0.03805859  1.0
  Tb  Tb8  1  0.23068800  0.26886835  0.74989259  1.0
  Nd  Nd9  1  0.46872061  0.48436030  0.23435930  1.0
  Nd  Nd10  1  0.74885178  0.23421734  0.26568058  1.0
  Nd  Nd11  1  0.74885278  0.01463644  0.48317220  1.0
  Si  Si12  1  0.24770876  0.24803389  0.24975591  1.0
  Si  Si13  1  0.49577031  0.99788516  0.24788516  1.0
  Si  Si14  1  0.00327468  0.25163784  0.50163784  1.0
  Si  Si15  1  0.24770876  0.49967587  0.99795285  1.0
  I  I16  1  0.24926788  0.75459711  0.74461900  1.0
  I  I17  1  0.50936574  0.50468387  0.75468487  1.0
  I  I18  1  0.99051584  0.74525742  0.99525742  1.0
  I  I19  1  0.74562928  0.25799253  0.76238585  1.0
  I  I20  1  0.99961107  0.98832378  0.74829445  1.0
  I  I21  1  0.24926588  0.99466978  0.50464788  1.0
  I  I22  1  0.75926925  0.51808035  0.51898362  1.0
  I  I23  1  0.49817215  0.24062375  0.98086476  1.0
  I  I24  1  0.75926825  0.74118790  0.24028563  1.0
  I  I25  1  0.74562828  0.98763575  0.98324543  1.0
  I  I26  1  0.99961107  0.51128729  0.25131662  1.0
  I  I27  1  0.49817415  0.75755040  0.51730639  1.0

Get direct link