Tb3(ErIn2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292190 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Tb3(ErIn2)2

MP-ID

mp-3292190

Elements

Sites

Density

8.5996

g/cm³

Volume

490.68

Å³

Cell a

9.2391

Cell b

9.2393

Cell c

6.6376

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
19.21	4.6197	1.2	(1,-2,1,0)
19.21	4.6195	1.2	(2,-1,-1,0)
19.21	4.6194	1.2	(1,1,-2,0)
23.46	3.7917	3.1	(1,-2,1,1)
23.46	3.7917	3.1	(2,-1,-1,1)
23.46	3.7916	3.1	(1,1,-2,1)
26.86	3.3188	17.9	(0,0,0,2)
29.13	3.0656	1.3	(1,-1,0,2)
29.13	3.0656	1.4	(0,1,-1,2)
29.13	3.0656	1.4	(1,0,-1,2)
29.54	3.0243	1.3	(2,-3,1,0)
29.54	3.0243	1.4	(1,-3,2,0)
29.54	3.0242	1.3	(3,-2,-1,0)
29.54	3.0242	1.4	(3,-1,-2,0)
29.54	3.0241	1.4	(1,2,-3,0)
29.54	3.0241	1.4	(2,1,-3,0)
32.54	2.7521	14.5	(2,-3,1,1)
32.54	2.7521	14.4	(1,-3,2,1)
32.54	2.7520	14.4	(3,-2,-1,1)
32.54	2.7520	14.5	(3,-1,-2,1)
32.54	2.7520	14.5	(1,2,-3,1)
32.54	2.7520	14.5	(2,1,-3,1)
33.24	2.6954	100.0	(1,-2,1,2)
33.24	2.6953	100.0	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-0.56774

eV/atom

Energy/atom

-28.55046

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.5505

eV/atom

Volume/atom

27.26

Å³

c/a Ratio

0.7184

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8133

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.444

Element Family

PostTransition-Noble

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.319%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3143

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.402

Family

In-rich Multi-Component

Matrix Element

In · 0.444

Related Tasks

Related computation task IDs (1)

aaahfics

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292190

Reference Citation

The crystal structure and related material properties of Tb3(ErIn2)2 were obtained from the Materials Project database (MP-ID: mp-3292190, 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_Tb3(ErIn2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.23907491
_cell_length_b   9.23931028
_cell_length_c   6.63763783
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00259884
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3(ErIn2)2
_chemical_formula_sum   'Tb6 Er4 In8'
_cell_volume   490.68281831
_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
  Tb  Tb0  1  0.28950397  0.00004498  0.75000000  1.0
  Tb  Tb1  1  0.71049603  0.99995502  0.25000000  1.0
  Tb  Tb2  1  0.99992153  0.28939405  0.75000000  1.0
  Tb  Tb3  1  0.00007847  0.71060595  0.25000000  1.0
  Tb  Tb4  1  0.71067773  0.71060181  0.75000000  1.0
  Tb  Tb5  1  0.28932227  0.28939819  0.25000000  1.0
  Er  Er6  1  0.33341221  0.66650140  0.50000945  1.0
  Er  Er7  1  0.66658779  0.33349860  0.49999055  1.0
  Er  Er8  1  0.66658779  0.33349860  0.00000945  1.0
  Er  Er9  1  0.33341221  0.66650140  0.99999055  1.0
  In  In10  1  0.00000000  0.00000000  0.50000000  1.0
  In  In11  1  0.00000000  0.00000000  0.00000000  1.0
  In  In12  1  0.62696886  0.99989083  0.75000000  1.0
  In  In13  1  0.37303114  0.00010917  0.25000000  1.0
  In  In14  1  0.00001544  0.62697527  0.75000000  1.0
  In  In15  1  0.99998456  0.37302473  0.25000000  1.0
  In  In16  1  0.37303637  0.37310293  0.75000000  1.0
  In  In17  1  0.62696363  0.62689707  0.25000000  1.0

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