HoCoRe2C

高熵材料 HEA

MP-ID: mp-3250811 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

HoCoRe2C

MP-ID

mp-3250811

Elements

Sites

Density

13.3797

g/cm³

Volume

150.99

Å³

Cell a

5.6741

Cell b

5.6741

Cell c

7.3994

α Angle

90.00

β Angle

90.00

γ Angle

140.67

Space Group

Cmcm

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
16.59	5.3432	40.4	(1,-1,0)
20.50	4.3318	11.2	(1,-1,1)
24.05	3.6997	1.6	(0,0,2)
27.58	3.2345	33.1	(1,0,1)
29.36	3.0417	71.0	(1,-1,2)
33.54	2.6716	3.0	(2,-2,0)
34.43	2.6049	100.0	(1,-2,0)
34.43	2.6049	100.0	(2,-1,0)
34.79	2.5787	73.1	(0,1,2)
34.79	2.5787	73.1	(1,0,2)
35.73	2.5128	64.5	(2,-2,1)
36.57	2.4571	13.3	(1,-2,1)
36.57	2.4571	13.3	(2,-1,1)
40.27	2.2394	66.3	(1,-1,3)
41.70	2.1659	27.8	(2,-2,2)
42.44	2.1299	15.1	(2,-1,2)
44.54	2.0340	50.6	(0,1,3)
44.54	2.0340	50.6	(1,0,3)
47.62	1.9095	66.7	(1,1,0)
48.83	1.8651	5.5	(2,-3,0)
48.83	1.8651	5.5	(3,-2,0)
49.26	1.8499	7.5	(0,0,4)
50.35	1.8122	11.8	(2,-2,3)
50.77	1.7981	2.4	(0,2,0)

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Energy Properties

Formation Energy/atom

-0.29849

eV/atom

Energy/atom

-32.47529

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.4753

eV/atom

Volume/atom

15.10

Å³

c/a Ratio

1.3041

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5365

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.0340

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.183%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4175

smaller = more stable mixing

VEC

7.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.514

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyxf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250811

Reference Citation

The crystal structure and related material properties of HoCoRe2C were obtained from the Materials Project database (MP-ID: mp-3250811, 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_HoCoRe2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67410241
_cell_length_b   5.67410350
_cell_length_c   7.39938639
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.66879768
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoCoRe2C
_chemical_formula_sum   'Ho2 Co2 Re4 C2'
_cell_volume   150.98850002
_cell_formula_units_Z   2
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  0.53368109  0.46631891  0.25000000  1.0
  Ho  Ho1  1  0.46631891  0.53368109  0.75000000  1.0
  Co  Co2  1  0.26151294  0.73848706  0.25000000  1.0
  Co  Co3  1  0.73848706  0.26151294  0.75000000  1.0
  Re  Re4  1  0.82359719  0.17640281  0.06468790  1.0
  Re  Re5  1  0.17640281  0.82359719  0.93531210  1.0
  Re  Re6  1  0.17640281  0.82359719  0.56468790  1.0
  Re  Re7  1  0.82359719  0.17640281  0.43531210  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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