Ho5ReRuC7

高熵材料 HEA

MP-ID: mp-3295362 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ho5ReRuC7

MP-ID

mp-3295362

Elements

Sites

Density

10.1738

g/cm³

Volume

195.21

Å³

Cell a

8.1883

Cell b

8.1883

Cell c

3.4450

α Angle

90.00

β Angle

90.00

γ Angle

122.31

Space Group

Amm2

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
12.34	7.1725	10.2	(1,-1,0,0)
12.79	6.9203	15.9	(1,0,-1,0)
21.73	4.0907	3.5	(2,-1,-1,0)
22.51	3.9502	1.7	(1,1,-2,0)
24.83	3.5862	8.8	(2,-2,0,0)
25.86	3.4450	2.9	(0,0,0,1)
28.95	3.0840	32.6	(1,0,-1,1)
33.22	2.6967	26.8	(3,-2,-1,0)
33.76	2.6552	77.0	(3,-1,-2,0)
34.02	2.6350	6.2	(2,-1,-1,1)
34.55	2.5963	93.0	(1,1,-2,1)
34.63	2.5902	34.1	(2,1,-3,0)
36.16	2.4844	100.0	(2,-2,0,1)
36.82	2.4413	2.3	(2,0,-2,1)
37.62	2.3908	2.7	(3,-3,0,0)
39.05	2.3068	11.4	(3,0,-3,0)
42.58	2.1235	11.3	(3,-2,-1,1)
43.01	2.1030	5.4	(3,-1,-2,1)
43.72	2.0703	1.6	(2,1,-3,1)
45.74	1.9836	3.6	(4,-3,-1,0)
45.95	1.9751	14.0	(2,2,-4,0)
47.43	1.9167	12.3	(3,0,-3,1)
50.93	1.7931	10.5	(4,-4,0,0)
52.00	1.7587	3.8	(4,-2,-2,1)

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Energy Properties

Formation Energy/atom

-0.50927

eV/atom

Energy/atom

-22.78588

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.7859

eV/atom

Volume/atom

13.94

Å³

c/a Ratio

0.4207

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0913

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0731

J/mol·K

Ω Parameter

2.1708

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.521%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6054

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.388

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7872

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmus

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295362

Reference Citation

The crystal structure and related material properties of Ho5ReRuC7 were obtained from the Materials Project database (MP-ID: mp-3295362, 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_Ho5ReRuC7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.18830440
_cell_length_b   8.18830432
_cell_length_c   3.44494528
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.31305578
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho5ReRuC7
_chemical_formula_sum   'Ho5 Re1 Ru1 C7'
_cell_volume   195.20860819
_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  0.50089132  0.49910868  0.00000000  1.0
  Ho  Ho1  1  0.07430583  0.33548199  0.50000000  1.0
  Ho  Ho2  1  0.92271187  0.66156646  0.50000000  1.0
  Ho  Ho3  1  0.66451801  0.92569417  0.50000000  1.0
  Ho  Ho4  1  0.33843354  0.07728813  0.50000000  1.0
  Re  Re5  1  0.28522245  0.71477755  0.00000000  1.0
  Ru  Ru6  1  0.71268155  0.28731845  0.00000000  1.0
  C  C7  1  0.62925156  0.37074844  0.50000000  1.0
  C  C8  1  0.37469799  0.62530201  0.50000000  1.0
  C  C9  1  0.99916987  0.00083013  0.00000000  1.0
  C  C10  1  0.17073835  0.17111483  0.00000000  1.0
  C  C11  1  0.82888517  0.82926165  0.00000000  1.0
  C  C12  1  0.00115231  0.50265980  0.00000000  1.0
  C  C13  1  0.49734020  0.99884769  0.00000000  1.0

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