ErTm(Si2Rh3)2

高熵材料 HEA

MP-ID: mp-3250226 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

ErTm(Si2Rh3)2

MP-ID

mp-3250226

Elements

Sites

Density

9.4785

g/cm³

Volume

186.75

Å³

Cell a

6.5532

Cell b

6.5532

Cell c

6.5532

α Angle

130.35

β Angle

114.12

γ Angle

86.78

Space Group

Imm2

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
18.62	4.7643	1.7	(0,1,0)
20.39	4.3554	15.4	(1,-1,0)
24.99	3.5636	4.3	(1,-1,1)
31.35	2.8537	25.6	(1,-2,1)
31.35	2.8537	76.9	(2,-1,0)
31.35	2.8532	42.8	(2,0,0)
32.55	2.7511	2.2	(1,-1,-1)
32.56	2.7498	9.2	(1,2,-1)
36.25	2.4782	15.7	(1,0,-2)
37.76	2.3822	100.0	(0,2,0)
37.78	2.3810	57.8	(2,2,-2)
41.40	2.1811	4.4	(2,-2,1)
41.47	2.1777	28.9	(2,-2,0)
41.48	2.1770	83.8	(0,3,-2)
43.31	2.0892	8.2	(3,1,-2)
45.44	1.9959	2.3	(0,3,-1)
45.76	1.9830	23.6	(1,-3,2)
45.82	1.9804	20.5	(3,-1,-1)
45.83	1.9798	6.9	(3,1,-1)
51.27	1.7818	23.5	(2,-2,2)
51.74	1.7669	5.7	(2,-3,1)
55.03	1.6688	2.3	(3,-1,1)
55.19	1.6642	15.6	(1,-3,0)
57.28	1.6083	1.7	(0,4,-3)

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Energy Properties

Formation Energy/atom

-1.12712

eV/atom

Energy/atom

-21.87370

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.8737

eV/atom

Volume/atom

15.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

3.5698

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.329%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3704

smaller = more stable mixing

VEC

7.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.203

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyas

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250226

Reference Citation

The crystal structure and related material properties of ErTm(Si2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-3250226, 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_ErTm(Si2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55322417
_cell_length_b   6.55322439
_cell_length_c   6.55322394
_cell_angle_alpha   130.35438469
_cell_angle_beta   114.11511085
_cell_angle_gamma   86.78490183
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTm(Si2Rh3)2
_chemical_formula_sum   'Er1 Tm1 Si4 Rh6'
_cell_volume   186.74628248
_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  0.25000000  0.95206135  0.70206135  1.0
  Tm  Tm1  1  0.75000000  0.04970326  0.29970326  1.0
  Si  Si2  1  0.57811265  0.38523923  0.80712658  1.0
  Si  Si3  1  0.92188735  0.72901392  0.80712658  1.0
  Si  Si4  1  0.42187703  0.61491123  0.19303420  1.0
  Si  Si5  1  0.07812297  0.27115617  0.19303420  1.0
  Rh  Rh6  1  0.21346259  0.49900148  0.71327939  1.0
  Rh  Rh7  1  0.78572209  0.49900148  0.28553989  1.0
  Rh  Rh8  1  0.50032346  0.50013864  0.50046110  1.0
  Rh  Rh9  1  0.99967654  0.50013864  0.99981518  1.0
  Rh  Rh10  1  0.71427791  0.99981780  0.71327939  1.0
  Rh  Rh11  1  0.28653741  0.99981780  0.28553989  1.0

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