Er4TmRuRh

High-Entropy Materials HEA

MP-ID: mp-3294488 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Er4TmRuRh

MP-ID

mp-3294488

Elements

Sites

Density

9.9766

g/cm³

Volume

346.85

Å³

Cell a

6.2993

Cell b

7.1377

Cell c

8.3901

α Angle

96.72

β Angle

112.05

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
11.47	7.7143	1.7	(0,0,1)
15.19	5.8320	2.6	(1,0,-1)
20.18	4.3997	14.7	(1,-1,-1)
25.15	3.5403	3.0	(0,2,0)
26.34	3.3836	1.2	(0,2,-1)
26.73	3.3354	8.3	(1,-1,-2)
28.34	3.1497	4.7	(2,0,-1)
28.87	3.0925	41.8	(1,-2,0)
29.05	3.0739	19.2	(0,2,1)
30.15	2.9642	13.0	(1,-2,-1)
30.66	2.9160	4.5	(2,0,-2)
31.08	2.8778	76.0	(2,1,-1)
32.09	2.7895	38.2	(0,2,-2)
32.14	2.7850	45.0	(1,2,-2)
32.31	2.7711	100.0	(1,0,-3)
32.65	2.7428	34.6	(2,1,-2)
33.36	2.6859	25.8	(1,1,-3)
33.80	2.6521	38.6	(2,-1,-2)
34.89	2.5714	14.9	(0,0,3)
35.53	2.5265	42.1	(1,-2,-2)
36.12	2.4866	40.9	(1,-1,-3)
36.55	2.4582	33.6	(0,2,2)
36.84	2.4396	29.1	(2,0,-3)
38.04	2.3655	12.4	(2,1,-3)

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Energy Properties

Formation Energy/atom

-0.54669

eV/atom

Energy/atom

-32.03005

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.0301

eV/atom

Volume/atom

24.78

Å³

c/a Ratio

1.3319

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Er · 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

0.4514

smaller = more stable mixing

VEC

11.143

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)

aaahflnc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294488

Reference Citation

The crystal structure and related material properties of Er4TmRuRh were obtained from the Materials Project database (MP-ID: mp-3294488, 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_Er4TmRuRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29933034
_cell_length_b   7.13764654
_cell_length_c   8.39010571
_cell_angle_alpha   96.71916503
_cell_angle_beta   112.04918878
_cell_angle_gamma   90.00000093
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4TmRuRh
_chemical_formula_sum   'Er8 Tm2 Ru2 Rh2'
_cell_volume   346.85159003
_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
  Er  Er0  1  0.79226697  0.08449819  0.81123814  1.0
  Er  Er1  1  0.98102783  0.41550181  0.18876186  1.0
  Er  Er2  1  0.20984492  0.91385322  0.18526758  1.0
  Er  Er3  1  0.02457634  0.58614678  0.81473242  1.0
  Er  Er4  1  0.21195229  0.18348948  0.56636998  1.0
  Er  Er5  1  0.64558231  0.31651052  0.43363002  1.0
  Er  Er6  1  0.78649974  0.81286272  0.43641204  1.0
  Er  Er7  1  0.35008671  0.68713728  0.56358796  1.0
  Tm  Tm8  1  0.42315709  0.25000000  0.00000000  1.0
  Tm  Tm9  1  0.57654962  0.75000000  1.00000000  1.0
  Ru  Ru10  1  0.39371514  0.57232162  0.21848053  1.0
  Ru  Ru11  1  0.17523461  0.92767838  0.78151947  1.0
  Rh  Rh12  1  0.60460776  0.42661104  0.77970810  1.0
  Rh  Rh13  1  0.82489766  0.07338896  0.22029190  1.0

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