TbSc2(NiIr2)3

高熵材料 HEA

MP-ID: mp-3293591 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

TbSc2(NiIr2)3

MP-ID

mp-3293591

Elements

Sites

Density

13.8966

g/cm³

Volume

188.59

Å³

Cell a

5.2065

Cell b

5.2065

Cell c

8.5771

α Angle

72.33

β Angle

72.33

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
11.01	8.0331	15.4	(0,0,1)
20.03	4.4321	41.2	(1,0,0)
21.04	4.2230	1.4	(1,1,0)
22.13	4.0165	100.0	(0,0,2)
24.66	3.6100	11.2	(1,1,2)
24.66	3.6100	22.5	(1,0,-1)
27.08	3.2928	12.5	(1,0,2)
27.08	3.2928	25.0	(0,1,2)
32.73	2.7363	41.3	(1,1,3)
33.47	2.6777	3.9	(0,0,3)
35.85	2.5048	9.5	(1,0,3)
35.85	2.5048	19.0	(0,1,3)
36.27	2.4765	2.4	(2,1,2)
36.27	2.4765	4.8	(2,1,0)
40.17	2.2447	47.4	(2,0,1)
40.17	2.2447	94.7	(2,2,1)
40.72	2.2160	59.4	(2,0,0)
41.33	2.1846	47.1	(2,1,3)
41.33	2.1846	94.2	(1,2,3)
42.53	2.1254	1.1	(1,0,-3)
42.83	2.1115	8.8	(2,0,2)
42.83	2.1115	17.5	(2,2,0)
44.36	2.0421	92.3	(2,2,3)
45.15	2.0083	63.9	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.66389

eV/atom

Energy/atom

-34.34095

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.3410

eV/atom

Volume/atom

15.72

Å³

c/a Ratio

1.6474

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

0.6639

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.346%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3833

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.621

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkep

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293591

Reference Citation

The crystal structure and related material properties of TbSc2(NiIr2)3 were obtained from the Materials Project database (MP-ID: mp-3293591, 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_TbSc2(NiIr2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20653048
_cell_length_b   5.20652934
_cell_length_c   8.57708458
_cell_angle_alpha   72.33121059
_cell_angle_beta   72.33119927
_cell_angle_gamma   60.00000200
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbSc2(NiIr2)3
_chemical_formula_sum   'Tb1 Sc2 Ni3 Ir6'
_cell_volume   188.58602091
_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  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc1  1  0.14143938  0.14143938  0.57568485  1.0
  Sc  Sc2  1  0.85856062  0.85856062  0.42431515  1.0
  Ni  Ni3  1  0.33321841  0.33321841  0.00034278  1.0
  Ni  Ni4  1  0.66678159  0.66678159  0.99965722  1.0
  Ni  Ni5  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir6  1  0.08159856  0.58485997  0.74868050  1.0
  Ir  Ir7  1  0.58485997  0.58485997  0.74868050  1.0
  Ir  Ir8  1  0.58485997  0.08159856  0.74868050  1.0
  Ir  Ir9  1  0.91840144  0.41514003  0.25131950  1.0
  Ir  Ir10  1  0.41514003  0.41514003  0.25131950  1.0
  Ir  Ir11  1  0.41514003  0.91840144  0.25131950  1.0

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