Er5(InBi)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296414 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Er5(InBi)2

MP-ID

mp-3296414

Elements

Sites

Density

9.6253

g/cm³

Volume

512.00

Å³

Cell a

8.7723

Cell b

8.7723

Cell c

8.1215

α Angle

90.00

β Angle

90.00

γ Angle

124.99

Space Group

Cmce

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
16.47	5.3820	4.1	(1,0,-1,1)
21.89	4.0608	9.3	(0,0,0,2)
21.94	4.0511	8.1	(1,1,-2,0)
23.12	3.8473	8.7	(2,-1,-1,1)
24.56	3.6252	26.6	(1,1,-2,1)
24.73	3.6000	7.5	(1,-1,0,2)
24.78	3.5933	7.6	(2,0,-2,0)
25.19	3.5354	13.7	(1,0,-1,2)
27.14	3.2860	8.9	(0,2,-2,1)
27.14	3.2860	8.9	(2,0,-2,1)
30.04	2.9743	100.0	(2,-1,-1,2)
31.19	2.8680	79.9	(1,1,-2,2)
31.86	2.8092	58.5	(2,-2,0,2)
31.89	2.8060	60.1	(3,-1,-2,0)
32.74	2.7356	76.8	(3,-2,-1,1)
33.29	2.6910	4.7	(0,2,-2,2)
33.29	2.6910	4.7	(2,0,-2,2)
33.80	2.6522	98.9	(3,-1,-2,1)
34.58	2.5936	19.3	(3,-3,0,0)
35.43	2.5334	78.9	(1,0,-1,3)
35.50	2.5287	80.0	(2,1,-3,1)
38.08	2.3629	33.5	(3,-2,-1,2)
39.02	2.3085	2.6	(1,-3,2,2)
39.02	2.3085	2.6	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.76285

eV/atom

Energy/atom

-37.62828

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.6283

eV/atom

Volume/atom

28.44

Å³

c/a Ratio

0.9258

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9320

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9950

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2727

J/mol·K

Ω Parameter

3.7488

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.633%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3376

smaller = more stable mixing

VEC

8.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.687

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9057

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

Er-rich Multi-Component

Matrix Element

Er · 0.556

Related Tasks

Related computation task IDs (1)

aaahfoje

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296414

Reference Citation

The crystal structure and related material properties of Er5(InBi)2 were obtained from the Materials Project database (MP-ID: mp-3296414, 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_Er5(InBi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77229537
_cell_length_b   8.77229718
_cell_length_c   8.12151951
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   124.99237314
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5(InBi)2
_chemical_formula_sum   'Er10 In4 Bi4'
_cell_volume   511.99871043
_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
  Er  Er0  1  0.03677586  0.29935131  0.33362721  1.0
  Er  Er1  1  0.96322414  0.70064869  0.66637279  1.0
  Er  Er2  1  0.46322414  0.20064869  0.83362721  1.0
  Er  Er3  1  0.79935131  0.53677586  0.16637279  1.0
  Er  Er4  1  0.53677586  0.79935131  0.16637279  1.0
  Er  Er5  1  0.20064869  0.46322414  0.83362721  1.0
  Er  Er6  1  0.70064869  0.96322414  0.66637279  1.0
  Er  Er7  1  0.29935131  0.03677586  0.33362721  1.0
  Er  Er8  1  0.00000000  0.00000000  0.00000000  1.0
  Er  Er9  1  0.50000000  0.50000000  0.50000000  1.0
  In  In10  1  0.36956243  0.36956243  0.12966799  1.0
  In  In11  1  0.63043757  0.63043757  0.87033201  1.0
  In  In12  1  0.13043757  0.13043757  0.62966799  1.0
  In  In13  1  0.86956243  0.86956243  0.37033201  1.0
  Bi  Bi14  1  0.79427942  0.20572058  0.00000000  1.0
  Bi  Bi15  1  0.20572058  0.79427942  0.00000000  1.0
  Bi  Bi16  1  0.70572058  0.29427942  0.50000000  1.0
  Bi  Bi17  1  0.29427942  0.70572058  0.50000000  1.0

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