Ho5ReWC7

高熵材料 HEA

MP-ID: mp-3293884 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ho5ReWC7

MP-ID

mp-3293884

Elements

Sites

Density

10.7295

g/cm³

Volume

197.91

Å³

Cell a

8.3163

Cell b

8.3163

Cell c

3.3965

α Angle

90.00

β Angle

90.00

γ Angle

122.59

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
12.13	7.2943	19.1	(1,-1,0,0)
12.63	7.0066	6.0	(1,0,-1,0)
12.63	7.0066	6.0	(0,1,-1,0)
24.41	3.6472	5.5	(2,-2,0,0)
25.42	3.5033	1.2	(2,0,-2,0)
25.42	3.5033	1.2	(0,2,-2,0)
29.00	3.0791	2.0	(1,-1,0,1)
29.22	3.0563	31.5	(1,0,-1,1)
32.67	2.7406	34.1	(3,-2,-1,0)
33.27	2.6933	39.9	(3,-1,-2,0)
33.27	2.6933	39.9	(1,-3,2,0)
34.10	2.6294	4.3	(2,-1,-1,1)
34.10	2.6294	4.3	(1,-2,1,1)
34.23	2.6195	35.1	(2,1,-3,0)
34.67	2.5874	96.4	(1,1,-2,1)
36.14	2.4856	100.0	(2,-2,0,1)
36.86	2.4386	2.4	(2,0,-2,1)
36.86	2.4386	2.4	(0,2,-2,1)
36.97	2.4315	1.6	(3,-3,0,0)
38.55	2.3355	6.9	(3,0,-3,0)
38.55	2.3355	6.9	(0,3,-3,0)
42.38	2.1329	14.8	(3,-2,-1,1)
42.85	2.1103	2.4	(3,-1,-2,1)
44.95	2.0166	2.9	(4,-3,-1,0)

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Energy Properties

Formation Energy/atom

-0.52969

eV/atom

Energy/atom

-24.65939

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.6594

eV/atom

Volume/atom

14.14

Å³

c/a Ratio

0.4084

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

1.5725

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.515%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6104

smaller = more stable mixing

VEC

6.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.551

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7872

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkpw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293884

Reference Citation

The crystal structure and related material properties of Ho5ReWC7 were obtained from the Materials Project database (MP-ID: mp-3293884, 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_Ho5ReWC7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.31626086
_cell_length_b   8.31625891
_cell_length_c   3.39648499
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.59315563
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho5ReWC7
_chemical_formula_sum   'Ho5 Re1 W1 C7'
_cell_volume   197.90845562
_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  0.49858132  0.50141868  0.00000000  1.0
  Ho  Ho1  1  0.07605129  0.33479488  0.50000000  1.0
  Ho  Ho2  1  0.92694817  0.66771325  0.50000000  1.0
  Ho  Ho3  1  0.66520512  0.92394871  0.50000000  1.0
  Ho  Ho4  1  0.33228675  0.07305183  0.50000000  1.0
  Re  Re5  1  0.28597277  0.71402723  0.00000000  1.0
  W  W6  1  0.71414162  0.28585838  0.00000000  1.0
  C  C7  1  0.62437706  0.37562294  0.50000000  1.0
  C  C8  1  0.37387244  0.62612756  0.50000000  1.0
  C  C9  1  0.00007244  0.99992756  0.00000000  1.0
  C  C10  1  0.16947356  0.16822346  0.00000000  1.0
  C  C11  1  0.83177654  0.83052644  0.00000000  1.0
  C  C12  1  0.00064321  0.49940529  0.00000000  1.0
  C  C13  1  0.50059471  0.99935679  0.00000000  1.0

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