HoEr(Re2Si)4

高熵材料 HEA

MP-ID: mp-3295703 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

HoEr(Re2Si)4

MP-ID

mp-3295703

Elements

Sites

Density

14.4096

g/cm³

Volume

222.89

Å³

Cell a

7.3583

Cell b

7.3583

Cell c

4.1166

α Angle

90.00

β Angle

90.00

γ Angle

90.13

Space Group

Cmmm

Point Group

mmm

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
17.02	5.2088	25.7	(1,-1,0)
17.06	5.1974	26.2	(1,1,0)
24.19	3.6792	8.7	(2,0,0)
24.78	3.5926	3.0	(1,0,1)
27.07	3.2936	3.5	(2,-1,0)
27.12	3.2879	3.2	(2,1,0)
27.62	3.2297	53.4	(1,-1,1)
27.64	3.2270	52.8	(1,1,1)
34.44	2.6044	1.4	(2,-2,0)
34.51	2.5987	1.6	(2,2,0)
34.89	2.5718	100.0	(2,-1,1)
34.93	2.5690	98.9	(2,1,1)
38.67	2.3284	64.8	(3,-1,0)
38.72	2.3254	64.1	(3,1,0)
41.01	2.2009	88.4	(2,-2,1)
41.08	2.1975	90.6	(2,2,1)
42.92	2.1071	2.9	(3,0,1)
43.99	2.0583	83.7	(0,0,2)
44.34	2.0429	12.3	(3,-2,0)
44.44	2.0388	11.7	(3,2,0)
44.71	2.0267	48.7	(3,-1,1)
44.76	2.0247	47.2	(3,1,1)
47.50	1.9143	3.9	(1,-1,2)
47.51	1.9137	4.0	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.53768

eV/atom

Energy/atom

-37.76530

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.7653

eV/atom

Volume/atom

15.92

Å³

c/a Ratio

0.5595

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Re · 0.571

Element Family

5d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

18.4744

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.095%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2327

smaller = more stable mixing

VEC

6.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.287

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnhv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295703

Reference Citation

The crystal structure and related material properties of HoEr(Re2Si)4 were obtained from the Materials Project database (MP-ID: mp-3295703, 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

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Raw CIF Data

# generated using pymatgen
data_HoEr(Re2Si)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35832656
_cell_length_b   7.35832686
_cell_length_c   4.11660956
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.12586108
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoEr(Re2Si)4
_chemical_formula_sum   'Ho1 Er1 Re8 Si4'
_cell_volume   222.89317139
_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  0.00000000  0.00000000  0.50000000  1.0
  Er  Er1  1  0.50000000  0.50000000  0.00000000  1.0
  Re  Re2  1  0.65859398  0.90538157  0.00000000  1.0
  Re  Re3  1  0.15936964  0.59359724  0.50000000  1.0
  Re  Re4  1  0.09461843  0.34140602  0.00000000  1.0
  Re  Re5  1  0.90538157  0.65859398  0.00000000  1.0
  Re  Re6  1  0.40640276  0.84063036  0.50000000  1.0
  Re  Re7  1  0.59359724  0.15936964  0.50000000  1.0
  Re  Re8  1  0.34140602  0.09461843  0.00000000  1.0
  Re  Re9  1  0.84063036  0.40640276  0.50000000  1.0
  Si  Si10  1  0.20848376  0.79151624  0.00000000  1.0
  Si  Si11  1  0.79151624  0.20848376  0.00000000  1.0
  Si  Si12  1  0.70763708  0.70763708  0.50000000  1.0
  Si  Si13  1  0.29236292  0.29236292  0.50000000  1.0

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