HoEr3(SiRh2)8

高熵材料 HEA

MP-ID: mp-3295574 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

HoEr3(SiRh2)8

MP-ID

mp-3295574

Elements

Sites

Density

10.2643

g/cm³

Volume

410.57

Å³

Cell a

4.0853

Cell b

8.9949

Cell c

11.1730

α Angle

90.04

β Angle

90.00

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
12.63	7.0087	1.8	(0,1,-1)
12.64	7.0044	1.5	(0,1,1)
15.86	5.5865	3.7	(0,0,2)
19.74	4.4975	3.3	(0,2,0)
21.29	4.1730	4.4	(0,2,-1)
21.30	4.1712	4.5	(0,2,1)
23.92	3.7197	7.3	(1,1,0)
25.23	3.5295	4.3	(1,1,-1)
25.24	3.5289	4.4	(1,1,1)
27.04	3.2976	29.0	(1,0,2)
30.62	2.9193	8.8	(1,2,-1)
30.63	2.9187	8.6	(1,2,1)
30.87	2.8963	4.5	(0,3,-1)
30.88	2.8954	4.4	(0,3,1)
31.17	2.8694	4.2	(0,2,-3)
31.19	2.8676	4.2	(0,2,3)
32.04	2.7932	1.7	(0,0,4)
33.59	2.6681	10.7	(0,1,-4)
33.60	2.6671	10.6	(0,1,4)
33.70	2.6598	4.2	(1,2,-2)
33.71	2.6589	4.2	(1,2,2)
33.92	2.6425	1.7	(0,3,-2)
33.94	2.6412	1.7	(0,3,2)
37.91	2.3735	5.4	(0,2,-4)

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Energy Properties

Formation Energy/atom

-1.02738

eV/atom

Energy/atom

-22.13551

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1355

eV/atom

Volume/atom

14.66

Å³

c/a Ratio

2.7349

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0040

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0360

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6136

J/mol·K

Ω Parameter

3.4056

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.286%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3608

smaller = more stable mixing

VEC

7.964

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.097

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7473

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfncw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295574

Reference Citation

The crystal structure and related material properties of HoEr3(SiRh2)8 were obtained from the Materials Project database (MP-ID: mp-3295574, 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_HoEr3(SiRh2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08532675
_cell_length_b   8.99490479
_cell_length_c   11.17296259
_cell_angle_alpha   90.03571069
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoEr3(SiRh2)8
_chemical_formula_sum   'Ho1 Er3 Si8 Rh16'
_cell_volume   410.57417441
_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
  Ho  Ho0  1  0.25000000  0.14861140  0.82481324  1.0
  Er  Er1  1  0.25000000  0.35180397  0.32475622  1.0
  Er  Er2  1  0.75000000  0.85159841  0.17523720  1.0
  Er  Er3  1  0.75000000  0.64844352  0.67502659  1.0
  Si  Si4  1  0.25000000  0.41242523  0.63651944  1.0
  Si  Si5  1  0.25000000  0.08777422  0.13693969  1.0
  Si  Si6  1  0.75000000  0.58784411  0.36309178  1.0
  Si  Si7  1  0.75000000  0.91185264  0.86334992  1.0
  Si  Si8  1  0.25000000  0.61660904  0.05894022  1.0
  Si  Si9  1  0.25000000  0.88328018  0.55893384  1.0
  Si  Si10  1  0.75000000  0.38327148  0.94127125  1.0
  Si  Si11  1  0.75000000  0.11637834  0.44121913  1.0
  Rh  Rh12  1  0.25000000  0.61507778  0.50078087  1.0
  Rh  Rh13  1  0.25000000  0.88462577  0.00103537  1.0
  Rh  Rh14  1  0.75000000  0.38486853  0.49856631  1.0
  Rh  Rh15  1  0.75000000  0.11438722  0.00006656  1.0
  Rh  Rh16  1  0.25000000  0.68485090  0.26902114  1.0
  Rh  Rh17  1  0.25000000  0.81483305  0.76907812  1.0
  Rh  Rh18  1  0.75000000  0.31670581  0.73041662  1.0
  Rh  Rh19  1  0.75000000  0.18503695  0.23138050  1.0
  Rh  Rh20  1  0.25000000  0.17272172  0.55891841  1.0
  Rh  Rh21  1  0.25000000  0.32735038  0.05955907  1.0
  Rh  Rh22  1  0.75000000  0.82733872  0.44049298  1.0
  Rh  Rh23  1  0.75000000  0.67254377  0.94076947  1.0
  Rh  Rh24  1  0.25000000  0.00650168  0.34425967  1.0
  Rh  Rh25  1  0.25000000  0.49358320  0.84454395  1.0
  Rh  Rh26  1  0.75000000  0.99291920  0.65540613  1.0
  Rh  Rh27  1  0.75000000  0.50675977  0.15560630  1.0

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