Er2Lu3Rh2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295727 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Er2Lu3Rh2

MP-ID

mp-3295727

Elements

Sites

Density

10.3511

g/cm³

Volume

341.77

Å³

Cell a

6.2996

Cell b

7.0179

Cell c

8.4057

α Angle

96.73

β Angle

112.01

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

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
15.19	5.8339	5.2	(1,0,-1)
20.32	4.3700	13.4	(1,-1,-1)
25.59	3.4808	2.9	(0,2,0)
26.82	3.3237	8.6	(1,-1,-2)
28.33	3.1498	5.3	(2,0,-1)
29.24	3.0539	42.6	(1,-2,0)
29.44	3.0336	18.6	(0,2,1)
30.53	2.9284	12.3	(1,-2,-1)
30.65	2.9170	4.1	(2,0,-2)
31.17	2.8697	74.6	(2,1,-1)
32.25	2.7759	100.0	(1,0,-3)
32.36	2.7663	38.8	(0,2,-2)
32.44	2.7598	43.8	(1,-2,1)
32.72	2.7373	33.3	(2,-1,0)
33.37	2.6854	27.0	(1,1,-3)
33.88	2.6458	45.8	(2,-1,-2)
34.81	2.5769	14.1	(0,0,3)
35.86	2.5041	41.1	(1,-2,-2)
36.17	2.4834	38.2	(1,-1,-3)
36.81	2.4418	30.8	(2,0,-3)
36.87	2.4379	37.8	(0,2,2)
38.07	2.3638	25.0	(2,1,-3)
38.55	2.3355	20.7	(2,2,-1)
39.15	2.3013	19.6	(1,-2,2)

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Energy Properties

Formation Energy/atom

-0.69117

eV/atom

Energy/atom

-33.60017

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.6002

eV/atom

Volume/atom

24.41

Å³

c/a Ratio

1.3343

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0193

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

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

0.4619

smaller = more stable mixing

VEC

6.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnit

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295727

Reference Citation

The crystal structure and related material properties of Er2Lu3Rh2 were obtained from the Materials Project database (MP-ID: mp-3295727, 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_Er2Lu3Rh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29957471
_cell_length_b   7.01787099
_cell_length_c   8.40568536
_cell_angle_alpha   96.72852188
_cell_angle_beta   112.00707581
_cell_angle_gamma   90.00000244
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Lu3Rh2
_chemical_formula_sum   'Er4 Lu6 Rh4'
_cell_volume   341.77325054
_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  0.52143467  0.08250030  0.80881983  1.0
  Er  Er1  1  0.47856533  0.91749970  0.19118017  1.0
  Er  Er2  1  0.71261385  0.41749970  0.19118017  1.0
  Er  Er3  1  0.28738615  0.58250030  0.80881983  1.0
  Lu  Lu4  1  0.28960109  0.31462177  0.43638156  1.0
  Lu  Lu5  1  0.71039891  0.68537823  0.56361844  1.0
  Lu  Lu6  1  0.85322053  0.18537823  0.56361844  1.0
  Lu  Lu7  1  0.14677947  0.81462177  0.43638156  1.0
  Lu  Lu8  1  0.07281555  0.25000000  1.00000000  1.0
  Lu  Lu9  1  0.92718445  0.75000000  0.00000000  1.0
  Rh  Rh10  1  0.32000660  0.57135551  0.22095433  1.0
  Rh  Rh11  1  0.67999340  0.42864449  0.77904567  1.0
  Rh  Rh12  1  0.09905327  0.92864449  0.77904567  1.0
  Rh  Rh13  1  0.90094673  0.07135551  0.22095433  1.0

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