ErTm19(Cd3Ru)2

High-Entropy Materials HEA

MP-ID: mp-3293032 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

ErTm19(Cd3Ru)2

MP-ID

mp-3293032

Elements

Sites

Density

9.5272

g/cm³

Volume

741.38

Å³

Cell a

9.4296

Cell b

9.4296

Cell c

9.6302

α Angle

90.00

β Angle

90.00

γ Angle

120.02

Space Group

Amm2

Point Group

mm2

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
14.22	6.2288	1.8	(1,-1,0,1)
14.22	6.2275	3.5	(1,0,-1,1)
18.82	4.7148	1.1	(2,-1,-1,0)
21.42	4.1479	2.1	(1,-1,0,2)
21.42	4.1475	4.0	(1,0,-1,2)
28.66	3.1144	11.3	(2,-2,0,2)
28.67	3.1137	22.5	(2,0,-2,2)
28.93	3.0868	15.5	(3,-2,-1,0)
28.93	3.0863	15.6	(3,-1,-2,0)
28.94	3.0855	15.5	(2,1,-3,0)
29.91	2.9876	22.1	(1,-1,0,3)
29.91	2.9874	44.0	(1,0,-1,3)
30.41	2.9395	4.0	(3,-2,-1,1)
30.41	2.9390	2.0	(1,-3,2,1)
30.41	2.9390	2.0	(3,-1,-2,1)
30.42	2.9384	4.0	(2,1,-3,1)
32.90	2.7224	10.6	(3,-3,0,0)
32.91	2.7214	21.2	(3,0,-3,0)
34.23	2.6197	50.0	(3,-3,0,1)
34.24	2.6189	100.0	(3,0,-3,1)
34.51	2.5986	78.7	(3,-2,-1,2)
34.52	2.5984	79.0	(3,-1,-2,2)
34.53	2.5979	78.5	(2,1,-3,2)
35.57	2.5237	29.1	(2,-2,0,3)

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Energy Properties

Formation Energy/atom

-0.31859

eV/atom

Energy/atom

-31.48660

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.4866

eV/atom

Volume/atom

26.48

Å³

c/a Ratio

1.0213

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9463

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.679

Element Family

Lanthanide

Solute Fraction

0.321

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9007

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4887

J/mol·K

Ω Parameter

27.5819

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.000%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2825

smaller = more stable mixing

VEC

12.393

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.438

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6497

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjjc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293032

Reference Citation

The crystal structure and related material properties of ErTm19(Cd3Ru)2 were obtained from the Materials Project database (MP-ID: mp-3293032, 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_ErTm19(Cd3Ru)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.42954807
_cell_length_b   9.42954829
_cell_length_c   9.63015000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.02392094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTm19(Cd3Ru)2
_chemical_formula_sum   'Er1 Tm19 Cd6 Ru2'
_cell_volume   741.37974502
_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
  Er  Er0  1  0.54111802  0.45888198  0.25000000  1.0
  Tm  Tm1  1  0.99993885  0.00006115  0.50005601  1.0
  Tm  Tm2  1  0.99993885  0.00006115  0.99994399  1.0
  Tm  Tm3  1  0.21042674  0.78957326  0.44067996  1.0
  Tm  Tm4  1  0.21025798  0.42096253  0.44074870  1.0
  Tm  Tm5  1  0.57903747  0.78974202  0.44074870  1.0
  Tm  Tm6  1  0.78952476  0.21047524  0.55938001  1.0
  Tm  Tm7  1  0.78977696  0.57918537  0.55957265  1.0
  Tm  Tm8  1  0.42081463  0.21022304  0.55957265  1.0
  Tm  Tm9  1  0.78952476  0.21047524  0.94061999  1.0
  Tm  Tm10  1  0.78977696  0.57918537  0.94042735  1.0
  Tm  Tm11  1  0.42081463  0.21022304  0.94042735  1.0
  Tm  Tm12  1  0.21042674  0.78957326  0.05932004  1.0
  Tm  Tm13  1  0.21025798  0.42096253  0.05925130  1.0
  Tm  Tm14  1  0.57903747  0.78974202  0.05925130  1.0
  Tm  Tm15  1  0.54102191  0.08176978  0.25000000  1.0
  Tm  Tm16  1  0.91823022  0.45897809  0.25000000  1.0
  Tm  Tm17  1  0.45900899  0.54099101  0.75000000  1.0
  Tm  Tm18  1  0.45898661  0.91782481  0.75000000  1.0
  Tm  Tm19  1  0.08217519  0.54101339  0.75000000  1.0
  Cd  Cd20  1  0.88593455  0.11406545  0.25000000  1.0
  Cd  Cd21  1  0.88643313  0.77218700  0.25000000  1.0
  Cd  Cd22  1  0.22781300  0.11356687  0.25000000  1.0
  Cd  Cd23  1  0.11412033  0.88587967  0.75000000  1.0
  Cd  Cd24  1  0.11403553  0.22825571  0.75000000  1.0
  Cd  Cd25  1  0.77174429  0.88596447  0.75000000  1.0
  Ru  Ru26  1  0.33321868  0.66678132  0.25000000  1.0
  Ru  Ru27  1  0.66660176  0.33339824  0.75000000  1.0

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