Er2Lu8(BiSb)3

High-Entropy Materials HEA

MP-ID: mp-3292705 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Er2Lu8(BiSb)3

MP-ID

mp-3292705

Elements

Sites

Density

10.5510

g/cm³

Volume

858.20

Å³

Cell a

7.9911

Cell b

9.1780

Cell c

11.7014

α Angle

90.13

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

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
7.56	11.7013	2.0	(0,0,1)
12.27	7.2137	1.5	(0,1,1)
13.42	6.5991	7.5	(1,0,1)
14.70	6.0268	1.6	(1,1,0)
16.54	5.3611	1.1	(1,1,-1)
16.56	5.3547	2.3	(1,1,1)
23.53	3.7812	2.1	(2,0,1)
25.41	3.5052	12.7	(1,0,3)
27.07	3.2934	4.3	(1,2,-2)
27.12	3.2875	4.3	(1,2,2)
28.74	3.1062	1.9	(2,1,-2)
30.18	2.9614	2.7	(0,3,-1)
30.21	2.9582	4.7	(0,3,1)
30.56	2.9253	12.6	(0,0,4)
30.63	2.9192	66.5	(2,2,-1)
30.65	2.9171	66.3	(2,2,1)
32.07	2.7911	42.8	(2,0,3)
32.10	2.7883	61.4	(1,2,-3)
32.17	2.7829	61.3	(1,2,3)
32.24	2.7769	23.0	(1,3,-1)
32.27	2.7742	27.5	(1,3,1)
32.60	2.7471	100.0	(1,0,4)
33.43	2.6805	63.3	(2,2,-2)
33.47	2.6773	62.9	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.84971

eV/atom

Energy/atom

-39.91944

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.9194

eV/atom

Volume/atom

26.82

Å³

c/a Ratio

1.4643

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2342

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2615

J/mol·K

Ω Parameter

106.4880

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.097%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3735

smaller = more stable mixing

VEC

4.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.141

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8903

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiwn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292705

Reference Citation

The crystal structure and related material properties of Er2Lu8(BiSb)3 were obtained from the Materials Project database (MP-ID: mp-3292705, 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_Er2Lu8(BiSb)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99109125
_cell_length_b   9.17795086
_cell_length_c   11.70135840
_cell_angle_alpha   90.12798236
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Lu8(BiSb)3
_chemical_formula_sum   'Er4 Lu16 Bi6 Sb6'
_cell_volume   858.19704748
_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  0.31736069  0.25117654  0.21625620  1.0
  Er  Er1  1  0.81736069  0.24882346  0.28374380  1.0
  Er  Er2  1  0.68137235  0.75017864  0.78439051  1.0
  Er  Er3  1  0.18137235  0.74982136  0.71560949  1.0
  Lu  Lu4  1  0.35336776  0.75040709  0.21483601  1.0
  Lu  Lu5  1  0.85336776  0.74959291  0.28516399  1.0
  Lu  Lu6  1  0.64728579  0.25038028  0.78526213  1.0
  Lu  Lu7  1  0.14728579  0.24961972  0.71473787  1.0
  Lu  Lu8  1  0.69099671  0.56479371  0.06080663  1.0
  Lu  Lu9  1  0.19099671  0.93520629  0.43919337  1.0
  Lu  Lu10  1  0.31026094  0.06546264  0.94108152  1.0
  Lu  Lu11  1  0.81026094  0.43453736  0.55891848  1.0
  Lu  Lu12  1  0.30997227  0.43542739  0.94279476  1.0
  Lu  Lu13  1  0.80997227  0.06457261  0.55720524  1.0
  Lu  Lu14  1  0.68821819  0.93516915  0.06335526  1.0
  Lu  Lu15  1  0.18821819  0.56483085  0.43664474  1.0
  Lu  Lu16  1  0.47541860  0.24744371  0.48696896  1.0
  Lu  Lu17  1  0.97541860  0.25255629  0.01303104  1.0
  Lu  Lu18  1  0.52541932  0.75205502  0.50863390  1.0
  Lu  Lu19  1  0.02541932  0.74794498  0.99136610  1.0
  Bi  Bi20  1  0.43478225  0.49548722  0.67263588  1.0
  Bi  Bi21  1  0.93478225  0.00451278  0.82736412  1.0
  Bi  Bi22  1  0.43498466  0.00445806  0.67404816  1.0
  Bi  Bi23  1  0.93498466  0.49554194  0.82595184  1.0
  Bi  Bi24  1  0.56558396  0.50431129  0.32611001  1.0
  Bi  Bi25  1  0.06558396  0.99568871  0.17388999  1.0
  Sb  Sb26  1  0.40421953  0.75035653  0.96074938  1.0
  Sb  Sb27  1  0.90421953  0.74964347  0.53925062  1.0
  Sb  Sb28  1  0.59626990  0.24993721  0.03935537  1.0
  Sb  Sb29  1  0.09626990  0.25006279  0.46064463  1.0
  Sb  Sb30  1  0.56448806  0.99490324  0.32682055  1.0
  Sb  Sb31  1  0.06448806  0.50509676  0.17317945  1.0

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