Ho2Re7Si4Mo

高熵材料 HEA

MP-ID: mp-3295776 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ho2Re7Si4Mo

MP-ID

mp-3295776

Elements

Sites

Density

13.5892

g/cm³

Volume

225.03

Å³

Cell a

7.0380

Cell b

7.6662

Cell c

4.1708

α Angle

90.00

β Angle

90.00

γ Angle

90.08

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
11.54	7.6662	6.3	(0,1,0)
12.58	7.0380	4.6	(1,0,0)
17.09	5.1880	38.1	(1,-1,0)
17.11	5.1810	19.5	(1,1,0)
21.30	4.1708	1.3	(0,0,1)
23.21	3.8331	1.4	(0,2,0)
24.29	3.6637	8.6	(0,1,1)
24.81	3.5881	1.6	(1,0,1)
25.31	3.5190	16.7	(2,0,0)
26.46	3.3682	2.7	(1,-2,0)
26.49	3.3643	1.1	(1,2,0)
27.44	3.2506	65.4	(1,-1,1)
27.45	3.2489	50.7	(1,1,1)
27.88	3.1998	2.0	(2,-1,0)
27.91	3.1965	1.6	(2,1,0)
31.70	2.8223	1.0	(0,2,1)
34.22	2.6204	66.6	(1,-2,1)
34.24	2.6186	44.1	(1,2,1)
34.58	2.5940	3.9	(2,-2,0)
34.63	2.5905	1.0	(2,2,0)
35.36	2.5388	52.4	(2,-1,1)
35.38	2.5371	66.4	(2,1,1)
37.42	2.4030	50.2	(1,-3,0)
37.46	2.4009	61.0	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.53847

eV/atom

Energy/atom

-35.81019

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.8102

eV/atom

Volume/atom

16.07

Å³

c/a Ratio

0.5926

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

8.2494

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.088%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2510

smaller = more stable mixing

VEC

6.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.146

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnkq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295776

Reference Citation

The crystal structure and related material properties of Ho2Re7Si4Mo were obtained from the Materials Project database (MP-ID: mp-3295776, 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_Ho2Re7Si4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03801153
_cell_length_b   7.66617536
_cell_length_c   4.17079560
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.07858803
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2Re7Si4Mo
_chemical_formula_sum   'Ho2 Re7 Si4 Mo1'
_cell_volume   225.03352413
_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  0.50088355  0.49875142  0.00000000  1.0
  Ho  Ho1  1  0.99938832  0.99993363  0.50000000  1.0
  Re  Re2  1  0.15525898  0.60711946  0.50000000  1.0
  Re  Re3  1  0.08217386  0.34063770  0.00000000  1.0
  Re  Re4  1  0.91972694  0.65791159  0.00000000  1.0
  Re  Re5  1  0.41754593  0.83958802  0.50000000  1.0
  Re  Re6  1  0.58114307  0.16398307  0.50000000  1.0
  Re  Re7  1  0.34406779  0.10884058  0.00000000  1.0
  Re  Re8  1  0.84640383  0.39164509  0.50000000  1.0
  Si  Si9  1  0.22524591  0.80843919  0.00000000  1.0
  Si  Si10  1  0.77649076  0.19309666  0.00000000  1.0
  Si  Si11  1  0.72644422  0.69107843  0.50000000  1.0
  Si  Si12  1  0.27467122  0.30763007  0.50000000  1.0
  Mo  Mo13  1  0.65055563  0.89134609  0.00000000  1.0

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