Tb4ErRuRh

High-Entropy Materials HEA

MP-ID: mp-3294457 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Tb4ErRuRh

MP-ID

mp-3294457

Elements

Sites

Density

9.2755

g/cm³

Volume

360.53

Å³

Cell a

6.3960

Cell b

7.1750

Cell c

8.5369

α Angle

96.49

β Angle

112.00

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
11.26	7.8562	3.0	(0,0,1)
14.95	5.9240	4.3	(1,0,0)
19.93	4.4547	16.0	(1,-1,-1)
25.01	3.5607	2.9	(0,2,0)
26.19	3.4030	1.0	(0,2,-1)
26.31	3.3872	6.9	(1,-1,-2)
27.90	3.1980	4.4	(2,0,-1)
28.65	3.1158	40.4	(1,-2,0)
28.76	3.1039	17.8	(0,2,1)
29.87	2.9917	13.6	(1,-2,-1)
30.17	2.9620	3.9	(2,0,0)
30.65	2.9174	74.3	(2,1,-1)
31.73	2.8204	100.0	(1,0,2)
31.79	2.8145	38.0	(0,2,-2)
31.85	2.8095	42.2	(1,-2,1)
32.19	2.7806	17.8	(2,-1,0)
32.19	2.7806	17.8	(2,1,-2)
32.85	2.7264	25.6	(1,-1,2)
33.29	2.6913	39.5	(2,-1,-2)
34.24	2.6187	14.5	(0,0,3)
35.08	2.5578	41.9	(1,-2,-2)
35.49	2.5292	42.3	(1,-1,-3)
36.05	2.4913	34.5	(0,2,2)
36.22	2.4800	30.6	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.51431

eV/atom

Energy/atom

-30.28458

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.2846

eV/atom

Volume/atom

25.75

Å³

c/a Ratio

1.3347

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.343%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5050

smaller = more stable mixing

VEC

9.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfllx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294457

Reference Citation

The crystal structure and related material properties of Tb4ErRuRh were obtained from the Materials Project database (MP-ID: mp-3294457, 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_Tb4ErRuRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39601646
_cell_length_b   7.17498052
_cell_length_c   8.53691268
_cell_angle_alpha   96.49343825
_cell_angle_beta   112.00017639
_cell_angle_gamma   90.00000267
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4ErRuRh
_chemical_formula_sum   'Tb8 Er2 Ru2 Rh2'
_cell_volume   360.53024358
_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  0.79202378  0.58421087  0.81219570  1.0
  Tb  Tb1  1  0.97982708  0.91578913  0.18780430  1.0
  Tb  Tb2  1  0.21000562  0.41346328  0.18455985  1.0
  Tb  Tb3  1  0.02544477  0.08653672  0.81544015  1.0
  Tb  Tb4  1  0.21278974  0.68476647  0.56796796  1.0
  Tb  Tb5  1  0.64482077  0.81523353  0.43203204  1.0
  Tb  Tb6  1  0.78695846  0.31243317  0.43515856  1.0
  Tb  Tb7  1  0.35180190  0.18756683  0.56484144  1.0
  Er  Er8  1  0.42538473  0.75000000  0.00000000  1.0
  Er  Er9  1  0.57325054  0.25000000  1.00000000  1.0
  Ru  Ru10  1  0.39536127  0.07122430  0.21850136  1.0
  Ru  Ru11  1  0.17686191  0.42877570  0.78149864  1.0
  Rh  Rh12  1  0.60342756  0.92741624  0.78138469  1.0
  Rh  Rh13  1  0.82204187  0.57258376  0.21861531  1.0

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