Tb8TmThIr4

High-Entropy Materials HEA

MP-ID: mp-3295725 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Tb8TmThIr4

MP-ID

mp-3295725

Elements

Sites

Density

10.9608

g/cm³

Volume

369.84

Å³

Cell a

6.5224

Cell b

7.1582

Cell c

8.6201

α Angle

96.39

β Angle

112.23

γ Angle

90.00

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
11.17	7.9215	19.6	(0,0,1)
14.69	6.0313	21.9	(1,0,0)
18.86	4.7058	4.3	(1,1,-1)
19.74	4.4980	70.5	(1,1,0)
22.45	3.9608	7.0	(0,0,2)
24.00	3.7073	22.1	(1,1,-2)
26.23	3.3980	1.1	(0,2,-1)
28.57	3.1246	43.5	(1,2,-1)
28.75	3.1056	5.8	(0,2,1)
29.62	3.0156	7.4	(2,0,0)
29.76	3.0019	17.4	(1,2,0)
30.15	2.9640	70.3	(2,1,-1)
31.39	2.8501	100.0	(1,0,2)
31.70	2.8228	63.5	(2,1,-2)
31.73	2.8198	21.9	(1,2,-2)
31.73	2.8198	21.9	(1,-2,1)
31.75	2.8186	56.7	(0,2,-2)
32.56	2.7500	33.4	(1,-1,2)
32.79	2.7314	57.5	(2,1,0)
33.95	2.6405	28.3	(0,0,3)
34.91	2.5702	68.0	(1,2,1)
35.17	2.5517	33.0	(1,1,2)
35.17	2.5517	33.0	(1,-1,-3)
35.66	2.5176	73.6	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.74497

eV/atom

Energy/atom

-41.30534

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.3053

eV/atom

Volume/atom

26.42

Å³

c/a Ratio

1.3216

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0059

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.894%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4848

smaller = more stable mixing

VEC

8.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnir

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295725

Reference Citation

The crystal structure and related material properties of Tb8TmThIr4 were obtained from the Materials Project database (MP-ID: mp-3295725, 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_Tb8TmThIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52235779
_cell_length_b   7.15818052
_cell_length_c   8.62006177
_cell_angle_alpha   96.38674306
_cell_angle_beta   112.22992367
_cell_angle_gamma   89.99999770
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb8TmThIr4
_chemical_formula_sum   'Tb8 Tm1 Th1 Ir4'
_cell_volume   369.84231757
_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  0.97334094  0.92304176  0.18501379  1.0
  Tb  Tb1  1  0.78832614  0.57695824  0.81498621  1.0
  Tb  Tb2  1  0.01866996  0.08799528  0.81347489  1.0
  Tb  Tb3  1  0.20519607  0.41200472  0.18652511  1.0
  Tb  Tb4  1  0.66350758  0.81522522  0.44481472  1.0
  Tb  Tb5  1  0.21869486  0.68477478  0.55518528  1.0
  Tb  Tb6  1  0.35293957  0.18237582  0.56448736  1.0
  Tb  Tb7  1  0.78845121  0.31762418  0.43551264  1.0
  Tm  Tm8  1  0.56308857  0.25000000  1.00000000  1.0
  Th  Th9  1  0.42484430  0.75000000  1.00000000  1.0
  Ir  Ir10  1  0.81722588  0.57224893  0.21166817  1.0
  Ir  Ir11  1  0.60555771  0.92775107  0.78833183  1.0
  Ir  Ir12  1  0.17994203  0.43249988  0.77972585  1.0
  Ir  Ir13  1  0.40021518  0.06750012  0.22027415  1.0

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