Tb9Lu(Bi2Ir)2

High-Entropy Materials HEA

MP-ID: mp-3294417 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Tb9Lu(Bi2Ir)2

MP-ID

mp-3294417

Elements

Sites

Density

10.4037

g/cm³

Volume

902.01

Å³

Cell a

8.0618

Cell b

8.9132

Cell c

12.5531

α Angle

89.86

β Angle

90.23

γ Angle

89.88

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

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
13.03	6.7959	2.8	(1,0,-1)
13.08	6.7708	1.9	(1,0,1)
14.11	6.2765	5.9	(0,0,2)
14.80	5.9850	5.2	(1,1,0)
14.83	5.9728	3.5	(1,-1,0)
17.87	4.9623	1.4	(1,0,-2)
17.95	4.9427	2.0	(1,0,2)
20.49	4.3345	2.1	(1,1,-2)
20.52	4.3284	1.5	(1,1,2)
20.57	4.3168	1.2	(1,-1,2)
22.05	4.0309	22.6	(2,0,0)
23.15	3.8424	2.7	(2,0,-1)
23.20	3.8333	2.4	(2,0,1)
23.87	3.7278	5.5	(1,2,1)
23.87	3.7275	5.1	(1,2,-1)
23.88	3.7260	5.1	(1,-2,-1)
23.92	3.7201	20.8	(1,0,-3)
23.94	3.7174	5.3	(1,-2,1)
24.00	3.7077	20.6	(1,0,3)
24.47	3.6379	4.6	(0,2,2)
24.53	3.6296	4.2	(0,2,-2)
26.88	3.3168	6.5	(1,-2,-2)
26.89	3.3151	6.0	(1,2,2)
26.90	3.3146	6.5	(1,2,-2)

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Energy Properties

Formation Energy/atom

-0.91911

eV/atom

Energy/atom

-42.03446

eV/atom

Energy above Hull

0.0016

eV/atom

Uncorrected Energy

-42.0345

eV/atom

Volume/atom

28.19

Å³

c/a Ratio

1.5571

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3477

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.563

Element Family

Lanthanide

Solute Fraction

0.438

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1034

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1739

J/mol·K

Ω Parameter

5.6686

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.882%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4708

smaller = more stable mixing

VEC

7.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.452

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7960

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflkj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294417

Reference Citation

The crystal structure and related material properties of Tb9Lu(Bi2Ir)2 were obtained from the Materials Project database (MP-ID: mp-3294417, 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_Tb9Lu(Bi2Ir)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06179239
_cell_length_b   8.91321235
_cell_length_c   12.55310405
_cell_angle_alpha   89.86164076
_cell_angle_beta   90.23365184
_cell_angle_gamma   89.88316647
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb9Lu(Bi2Ir)2
_chemical_formula_sum   'Tb18 Lu2 Bi8 Ir4'
_cell_volume   902.00968990
_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  0.83906667  0.74965963  0.79397882  1.0
  Tb  Tb1  1  0.16093333  0.25034037  0.20602118  1.0
  Tb  Tb2  1  0.34067083  0.24874396  0.70484093  1.0
  Tb  Tb3  1  0.65932917  0.75125604  0.29515907  1.0
  Tb  Tb4  1  0.37606491  0.75371416  0.69244249  1.0
  Tb  Tb5  1  0.62393509  0.24628584  0.30755751  1.0
  Tb  Tb6  1  0.87587610  0.25142544  0.80571669  1.0
  Tb  Tb7  1  0.12412390  0.74857456  0.19428331  1.0
  Tb  Tb8  1  0.94252523  0.75437656  0.50166600  1.0
  Tb  Tb9  1  0.05747477  0.24562344  0.49833400  1.0
  Tb  Tb10  1  0.44389464  0.25023331  0.99912107  1.0
  Tb  Tb11  1  0.55610536  0.74976669  0.00087893  1.0
  Tb  Tb12  1  0.17528073  0.95802259  0.93407690  1.0
  Tb  Tb13  1  0.32359928  0.54135877  0.43503048  1.0
  Tb  Tb14  1  0.82471927  0.04197741  0.06592310  1.0
  Tb  Tb15  1  0.67640072  0.45864123  0.56496952  1.0
  Tb  Tb16  1  0.82433925  0.45753045  0.06590222  1.0
  Tb  Tb17  1  0.17566075  0.54246955  0.93409778  1.0
  Lu  Lu18  1  0.66777575  0.04380388  0.56578101  1.0
  Lu  Lu19  1  0.33222425  0.95619612  0.43421899  1.0
  Bi  Bi20  1  0.56516365  0.49059860  0.82637674  1.0
  Bi  Bi21  1  0.43483635  0.50940140  0.17362326  1.0
  Bi  Bi22  1  0.06742539  0.50995390  0.67126617  1.0
  Bi  Bi23  1  0.43254447  0.98938517  0.17269751  1.0
  Bi  Bi24  1  0.93257461  0.49004610  0.32873383  1.0
  Bi  Bi25  1  0.56745553  0.01061483  0.82730249  1.0
  Bi  Bi26  1  0.93786575  0.00856175  0.32635602  1.0
  Bi  Bi27  1  0.06213425  0.99143825  0.67364398  1.0
  Ir  Ir28  1  0.57049084  0.75397922  0.50951563  1.0
  Ir  Ir29  1  0.42950916  0.24602078  0.49048437  1.0
  Ir  Ir30  1  0.07086761  0.25025432  0.99045902  1.0
  Ir  Ir31  1  0.92913239  0.74974568  0.00954098  1.0

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