Tb8TmLuIr6

高熵材料 HEA

MP-ID: mp-3293352 · Space group: P-4c2 (#116)

Materials Project API

Basic Information

Formula

Tb8TmLuIr6

MP-ID

mp-3293352

Elements

Sites

Density

12.3485

g/cm³

Volume

744.61

Å³

Cell a

10.8314

Cell b

10.8314

Cell c

6.3469

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4c2

Point Group

-42m

Crystal System

Tetragonal

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
11.55	7.6589	1.0	(1,1,0)
16.37	5.4157	8.7	(2,0,0)
23.10	3.8506	36.4	(2,1,1)
23.23	3.8295	7.2	(2,2,0)
28.12	3.1734	2.4	(0,0,2)
29.33	3.0454	9.6	(1,0,2)
29.64	3.0143	74.9	(3,1,1)
32.71	2.7380	21.5	(2,0,2)
32.99	2.7153	66.9	(3,2,1)
33.77	2.6545	80.6	(2,1,2)
35.15	2.5530	10.6	(3,3,0)
36.78	2.4435	2.1	(2,2,2)
37.04	2.4273	83.4	(4,1,1)
37.12	2.4220	100.0	(4,2,0)
37.74	2.3836	36.1	(3,0,2)
38.68	2.3279	61.9	(3,1,2)
39.84	2.2628	24.5	(4,2,1)
41.39	2.1816	22.1	(3,2,2)
42.56	2.1242	5.4	(5,1,0)
43.96	2.0599	27.8	(4,0,2)
44.18	2.0502	3.7	(4,3,1)
44.79	2.0236	2.1	(4,1,2)
45.61	1.9892	3.5	(3,3,2)
46.86	1.9388	43.1	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.93034

eV/atom

Energy/atom

-40.75338

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.7534

eV/atom

Volume/atom

23.27

Å³

c/a Ratio

0.5860

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0321

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.773%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5195

smaller = more stable mixing

VEC

8.813

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjvk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293352

Reference Citation

The crystal structure and related material properties of Tb8TmLuIr6 were obtained from the Materials Project database (MP-ID: mp-3293352, 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_Tb8TmLuIr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.83136880
_cell_length_b   10.83136880
_cell_length_c   6.34686527
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb8TmLuIr6
_chemical_formula_sum   'Tb16 Tm2 Lu2 Ir12'
_cell_volume   744.60503013
_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  0.29045136  0.08722070  0.38306066  1.0
  Tb  Tb1  1  0.29045136  0.91277930  0.88306066  1.0
  Tb  Tb2  1  0.70954864  0.08722070  0.88306066  1.0
  Tb  Tb3  1  0.70954864  0.91277930  0.38306066  1.0
  Tb  Tb4  1  0.58709722  0.78969606  0.88322298  1.0
  Tb  Tb5  1  0.58709722  0.21030394  0.38322298  1.0
  Tb  Tb6  1  0.41290278  0.78969606  0.38322298  1.0
  Tb  Tb7  1  0.41290278  0.21030394  0.88322298  1.0
  Tb  Tb8  1  0.21030394  0.41290278  0.61677702  1.0
  Tb  Tb9  1  0.21030394  0.58709722  0.11677702  1.0
  Tb  Tb10  1  0.78969606  0.41290278  0.11677702  1.0
  Tb  Tb11  1  0.78969606  0.58709722  0.61677702  1.0
  Tb  Tb12  1  0.91277930  0.70954864  0.11693934  1.0
  Tb  Tb13  1  0.91277930  0.29045136  0.61693934  1.0
  Tb  Tb14  1  0.08722070  0.70954864  0.61693934  1.0
  Tb  Tb15  1  0.08722070  0.29045136  0.11693934  1.0
  Tm  Tm16  1  0.00000000  0.00000000  0.50000000  1.0
  Tm  Tm17  1  0.00000000  0.00000000  0.00000000  1.0
  Lu  Lu18  1  0.50000000  0.50000000  0.00000000  1.0
  Lu  Lu19  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir20  1  0.84831630  0.15168370  0.25000000  1.0
  Ir  Ir21  1  0.84831630  0.84831630  0.75000000  1.0
  Ir  Ir22  1  0.15168370  0.15168370  0.75000000  1.0
  Ir  Ir23  1  0.15168370  0.84831630  0.25000000  1.0
  Ir  Ir24  1  0.65039665  0.34960335  0.75000000  1.0
  Ir  Ir25  1  0.65039665  0.65039665  0.25000000  1.0
  Ir  Ir26  1  0.34960335  0.34960335  0.25000000  1.0
  Ir  Ir27  1  0.34960335  0.65039665  0.75000000  1.0
  Ir  Ir28  1  0.50000000  0.00000000  0.12809013  1.0
  Ir  Ir29  1  0.50000000  0.00000000  0.62809013  1.0
  Ir  Ir30  1  0.00000000  0.50000000  0.87190987  1.0
  Ir  Ir31  1  0.00000000  0.50000000  0.37190987  1.0

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