Tb5Ir2Rh

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293043 · Space group: P4/ncc (#130)

Materials Project API

Basic Information

Formula

Tb5Ir2Rh

MP-ID

mp-3293043

Elements

Sites

Density

11.2838

g/cm³

Volume

754.62

Å³

Cell a

10.8518

Cell b

10.8518

Cell c

6.4081

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/ncc

Point Group

4/mmm

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
11.53	7.6734	2.0	(1,1,0)
22.99	3.8688	42.6	(2,1,1)
23.18	3.8367	2.2	(2,2,0)
27.85	3.2040	2.4	(0,0,2)
29.06	3.0729	25.1	(1,0,2)
29.53	3.0252	86.7	(3,1,1)
32.45	2.7589	23.9	(2,0,2)
32.88	2.7242	64.5	(3,2,1)
33.51	2.6739	55.5	(2,1,2)
35.08	2.5578	17.6	(3,3,0)
36.54	2.4593	1.2	(2,2,2)
36.92	2.4346	100.0	(4,1,1)
37.05	2.4265	85.4	(4,2,0)
37.50	2.3984	29.0	(3,0,2)
38.44	2.3419	67.4	(3,1,2)
39.72	2.2693	29.3	(4,2,1)
41.15	2.1937	10.1	(3,2,2)
42.48	2.1282	1.6	(5,1,0)
43.72	2.0704	26.9	(4,0,2)
44.05	2.0557	4.1	(5,0,1)
45.37	1.9990	5.4	(3,3,2)
46.45	1.9550	50.6	(2,1,3)
46.97	1.9344	1.6	(4,2,2)
47.29	1.9223	31.9	(5,2,1)

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Energy Properties

Formation Energy/atom

-0.87020

eV/atom

Energy/atom

-36.49359

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.4936

eV/atom

Volume/atom

23.58

Å³

c/a Ratio

0.5905

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0101

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

Tb · 0.625

Element Family

Lanthanide

Solute Fraction

0.375

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.998%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5459

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjjn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293043

Reference Citation

The crystal structure and related material properties of Tb5Ir2Rh were obtained from the Materials Project database (MP-ID: mp-3293043, 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_Tb5Ir2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.85181724
_cell_length_b   10.85181724
_cell_length_c   6.40805159
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5Ir2Rh
_chemical_formula_sum   'Tb20 Ir8 Rh4'
_cell_volume   754.62457091
_cell_formula_units_Z   4
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  0.29110793  0.08918028  0.38599856  1.0
  Tb  Tb1  1  0.29110793  0.91081972  0.88599856  1.0
  Tb  Tb2  1  0.70889207  0.08918028  0.88599856  1.0
  Tb  Tb3  1  0.70889207  0.91081972  0.38599856  1.0
  Tb  Tb4  1  0.58918028  0.79110793  0.88599856  1.0
  Tb  Tb5  1  0.58918028  0.20889207  0.38599856  1.0
  Tb  Tb6  1  0.41081972  0.79110793  0.38599856  1.0
  Tb  Tb7  1  0.41081972  0.20889207  0.88599856  1.0
  Tb  Tb8  1  0.20889207  0.41081972  0.61400144  1.0
  Tb  Tb9  1  0.20889207  0.58918028  0.11400144  1.0
  Tb  Tb10  1  0.79110793  0.41081972  0.11400144  1.0
  Tb  Tb11  1  0.79110793  0.58918028  0.61400144  1.0
  Tb  Tb12  1  0.91081972  0.70889207  0.11400144  1.0
  Tb  Tb13  1  0.91081972  0.29110793  0.61400144  1.0
  Tb  Tb14  1  0.08918028  0.70889207  0.61400144  1.0
  Tb  Tb15  1  0.08918028  0.29110793  0.11400144  1.0
  Tb  Tb16  1  0.00000000  0.00000000  0.50000000  1.0
  Tb  Tb17  1  0.00000000  0.00000000  0.00000000  1.0
  Tb  Tb18  1  0.50000000  0.50000000  0.00000000  1.0
  Tb  Tb19  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir20  1  0.84573228  0.15426772  0.25000000  1.0
  Ir  Ir21  1  0.84573228  0.84573228  0.75000000  1.0
  Ir  Ir22  1  0.15426772  0.15426772  0.75000000  1.0
  Ir  Ir23  1  0.15426772  0.84573228  0.25000000  1.0
  Ir  Ir24  1  0.65426772  0.34573228  0.75000000  1.0
  Ir  Ir25  1  0.65426772  0.65426772  0.25000000  1.0
  Ir  Ir26  1  0.34573228  0.34573228  0.25000000  1.0
  Ir  Ir27  1  0.34573228  0.65426772  0.75000000  1.0
  Rh  Rh28  1  0.50000000  0.00000000  0.13006383  1.0
  Rh  Rh29  1  0.50000000  0.00000000  0.63006383  1.0
  Rh  Rh30  1  0.00000000  0.50000000  0.86993617  1.0
  Rh  Rh31  1  0.00000000  0.50000000  0.36993617  1.0

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