YHoReC2

高熵材料 HEA

MP-ID: mp-3295955 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

YHoReC2

MP-ID

mp-3295955

Elements

Sites

Density

9.3606

g/cm³

Volume

329.29

Å³

Cell a

5.1008

Cell b

6.5707

Cell c

9.8250

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
16.23	5.4618	5.0	(0,1,1)
19.61	4.5271	44.2	(1,0,1)
22.60	3.9345	11.6	(0,1,2)
27.14	3.2854	27.6	(0,2,0)
28.65	3.1158	3.8	(0,2,1)
28.65	3.1154	6.6	(1,1,2)
30.50	2.9311	17.6	(0,1,3)
32.41	2.7620	47.2	(1,2,0)
32.49	2.7559	90.9	(1,0,3)
32.79	2.7309	20.7	(0,2,2)
33.71	2.6590	100.0	(1,2,1)
35.19	2.5504	86.0	(2,0,0)
35.32	2.5414	81.5	(1,1,3)
36.58	2.4563	2.6	(0,0,4)
37.35	2.4076	4.1	(1,2,2)
38.83	2.3194	22.7	(0,2,3)
38.98	2.3109	1.1	(2,1,1)
39.15	2.3008	19.9	(0,1,4)
42.23	2.1401	5.0	(2,1,2)
42.28	2.1378	6.2	(0,3,1)
42.83	2.1114	14.9	(1,2,3)
45.00	2.0146	14.8	(2,2,0)
45.33	2.0004	10.1	(0,3,2)
45.99	1.9736	2.3	(2,2,1)

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Energy Properties

Formation Energy/atom

-0.57127

eV/atom

Energy/atom

-25.67128

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6713

eV/atom

Volume/atom

16.46

Å³

c/a Ratio

1.9262

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0189

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

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

0.5444

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.939%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5926

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-59.564

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnrn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295955

Reference Citation

The crystal structure and related material properties of YHoReC2 were obtained from the Materials Project database (MP-ID: mp-3295955, 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_YHoReC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10082049
_cell_length_b   6.57070254
_cell_length_c   9.82501462
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHoReC2
_chemical_formula_sum   'Y4 Ho4 Re4 C8'
_cell_volume   329.29493661
_cell_formula_units_Z   4
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
  Y  Y0  1  0.25000000  0.46603808  0.78526359  1.0
  Y  Y1  1  0.75000000  0.03396192  0.28526359  1.0
  Y  Y2  1  0.25000000  0.96603808  0.71473641  1.0
  Y  Y3  1  0.75000000  0.53396192  0.21473641  1.0
  Ho  Ho4  1  0.25000000  0.82226959  0.05673971  1.0
  Ho  Ho5  1  0.75000000  0.67773041  0.55673971  1.0
  Ho  Ho6  1  0.25000000  0.32226959  0.44326029  1.0
  Ho  Ho7  1  0.75000000  0.17773041  0.94326029  1.0
  Re  Re8  1  0.25000000  0.27845809  0.13447530  1.0
  Re  Re9  1  0.75000000  0.22154191  0.63447530  1.0
  Re  Re10  1  0.25000000  0.77845809  0.36552470  1.0
  Re  Re11  1  0.75000000  0.72154191  0.86552470  1.0
  C  C12  1  0.25000000  0.17626900  0.95190387  1.0
  C  C13  1  0.75000000  0.82373100  0.04809613  1.0
  C  C14  1  0.25000000  0.67626900  0.54809613  1.0
  C  C15  1  0.75000000  0.32373100  0.45190387  1.0
  C  C16  1  0.25000000  0.04640366  0.25960858  1.0
  C  C17  1  0.75000000  0.45359634  0.75960858  1.0
  C  C18  1  0.25000000  0.54640366  0.24039142  1.0
  C  C19  1  0.75000000  0.95359634  0.74039142  1.0

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