ErTmB6Rh

High-Entropy Materials HEA

MP-ID: mp-3292121 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

ErTmB6Rh

MP-ID

mp-3292121

Elements

Sites

Density

8.9203

g/cm³

Volume

375.26

Å³

Cell a

3.6114

Cell b

9.0945

Cell c

11.4254

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

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
12.44	7.1155	2.1	(0,1,1)
21.03	4.2249	3.6	(0,2,1)
24.65	3.6114	100.0	(1,0,0)
25.03	3.5578	1.7	(0,2,2)
25.35	3.5129	2.2	(0,1,3)
30.51	2.9301	39.7	(0,3,1)
30.62	2.9197	36.9	(0,2,3)
31.32	2.8563	26.3	(0,0,4)
32.62	2.7452	4.0	(1,2,1)
32.87	2.7251	24.8	(0,1,4)
33.46	2.6778	26.3	(0,3,2)
35.42	2.5345	1.7	(1,2,2)
35.65	2.5181	2.4	(1,1,3)
37.17	2.4188	2.0	(0,2,4)
37.93	2.3718	10.1	(0,3,3)
39.61	2.2754	48.7	(1,3,1)
39.64	2.2736	2.1	(0,4,0)
39.70	2.2705	45.2	(1,2,3)
40.26	2.2403	32.4	(1,0,4)
40.45	2.2299	1.6	(0,4,1)
40.71	2.2162	2.9	(0,1,5)
41.51	2.1753	31.9	(1,1,4)
42.00	2.1510	33.8	(1,3,2)
45.11	2.0097	2.7	(1,2,4)

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Energy Properties

Formation Energy/atom

-0.74171

eV/atom

Energy/atom

-15.99292

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.9929

eV/atom

Volume/atom

10.42

Å³

c/a Ratio

3.1637

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0413

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

4.4542

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.140%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3526

smaller = more stable mixing

VEC

5.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.149

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292121

Reference Citation

The crystal structure and related material properties of ErTmB6Rh were obtained from the Materials Project database (MP-ID: mp-3292121, 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_ErTmB6Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61144107
_cell_length_b   9.09454123
_cell_length_c   11.42535269
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTmB6Rh
_chemical_formula_sum   'Er4 Tm4 B24 Rh4'
_cell_volume   375.25885076
_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
  Er  Er0  1  0.50000000  0.32210429  0.41406328  1.0
  Er  Er1  1  0.50000000  0.67789571  0.58593672  1.0
  Er  Er2  1  0.50000000  0.17789571  0.91406328  1.0
  Er  Er3  1  0.50000000  0.82210429  0.08593672  1.0
  Tm  Tm4  1  0.50000000  0.44430973  0.12649348  1.0
  Tm  Tm5  1  0.50000000  0.55569027  0.87350652  1.0
  Tm  Tm6  1  0.50000000  0.05569027  0.62649348  1.0
  Tm  Tm7  1  0.50000000  0.94430973  0.37350652  1.0
  B  B8  1  0.00000000  0.10890270  0.47040937  1.0
  B  B9  1  0.00000000  0.89109730  0.52959063  1.0
  B  B10  1  0.00000000  0.39109730  0.97040937  1.0
  B  B11  1  0.00000000  0.60890270  0.02959063  1.0
  B  B12  1  0.00000000  0.13296245  0.31632207  1.0
  B  B13  1  0.00000000  0.86703755  0.68367793  1.0
  B  B14  1  0.00000000  0.36703755  0.81632207  1.0
  B  B15  1  0.00000000  0.63296245  0.18367793  1.0
  B  B16  1  0.00000000  0.05350407  0.06582820  1.0
  B  B17  1  0.00000000  0.94649593  0.93417180  1.0
  B  B18  1  0.00000000  0.44649593  0.56582820  1.0
  B  B19  1  0.00000000  0.55350407  0.43417180  1.0
  B  B20  1  0.00000000  0.48249105  0.28716558  1.0
  B  B21  1  0.00000000  0.51750895  0.71283442  1.0
  B  B22  1  0.00000000  0.01750895  0.78716558  1.0
  B  B23  1  0.00000000  0.98249105  0.21283442  1.0
  B  B24  1  0.00000000  0.24950688  0.07975225  1.0
  B  B25  1  0.00000000  0.75049312  0.92024775  1.0
  B  B26  1  0.00000000  0.25049312  0.57975225  1.0
  B  B27  1  0.00000000  0.74950688  0.42024775  1.0
  B  B28  1  0.00000000  0.29416558  0.23600137  1.0
  B  B29  1  0.00000000  0.70583442  0.76399863  1.0
  B  B30  1  0.00000000  0.20583442  0.73600137  1.0
  B  B31  1  0.00000000  0.79416558  0.26399863  1.0
  Rh  Rh32  1  0.50000000  0.13991058  0.17948548  1.0
  Rh  Rh33  1  0.50000000  0.86008942  0.82051452  1.0
  Rh  Rh34  1  0.50000000  0.36008942  0.67948548  1.0
  Rh  Rh35  1  0.50000000  0.63991058  0.32051452  1.0

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