HoLu(Co3Si2)2

高熵材料 HEA

MP-ID: mp-3250642 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

HoLu(Co3Si2)2

MP-ID

mp-3250642

Elements

Sites

Density

8.5465

g/cm³

Volume

156.57

Å³

Cell a

6.1726

Cell b

6.1722

Cell c

6.1726

α Angle

130.42

β Angle

113.39

γ Angle

87.40

Space Group

Imm2

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
19.83	4.4778	22.8	(1,0,-1)
19.83	4.4773	22.8	(0,1,0)
19.90	4.4624	22.3	(1,1,-1)
21.60	4.1139	13.1	(0,0,1)
26.29	3.3893	4.7	(1,-1,1)
29.53	3.0248	2.0	(1,1,-2)
29.53	3.0245	2.0	(0,2,-1)
33.15	2.7024	100.0	(2,-1,0)
33.15	2.7023	50.0	(1,-2,1)
33.15	2.7023	50.0	(1,0,1)
33.19	2.6991	91.9	(0,2,-2)
34.66	2.5880	20.8	(1,-1,-1)
34.78	2.5794	26.9	(2,1,-2)
34.78	2.5791	26.8	(1,2,-1)
38.58	2.3338	12.9	(1,0,-2)
38.58	2.3336	12.9	(0,1,1)
40.28	2.2389	71.7	(2,0,-2)
40.29	2.2387	71.7	(0,2,0)
40.43	2.2312	79.1	(2,2,-2)
43.71	2.0708	2.0	(1,-1,2)
44.02	2.0569	72.6	(0,0,2)
44.12	2.0526	44.3	(1,2,-3)
44.12	2.0526	44.3	(3,0,-1)
44.12	2.0525	88.5	(0,3,-2)

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Energy Properties

Formation Energy/atom

-0.64024

eV/atom

Energy/atom

-16.09538

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0954

eV/atom

Volume/atom

13.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

0.7032

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.418%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2381

smaller = more stable mixing

VEC

6.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyqs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250642

Reference Citation

The crystal structure and related material properties of HoLu(Co3Si2)2 were obtained from the Materials Project database (MP-ID: mp-3250642, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_HoLu(Co3Si2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17262093
_cell_length_b   6.17215060
_cell_length_c   6.17262177
_cell_angle_alpha   130.42002826
_cell_angle_beta   113.39165939
_cell_angle_gamma   87.40049692
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoLu(Co3Si2)2
_chemical_formula_sum   'Ho1 Lu1 Co6 Si4'
_cell_volume   156.57019592
_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  0.25002611  0.53351502  0.28348891  1.0
  Lu  Lu1  1  0.74998386  0.46239056  0.71240669  1.0
  Co  Co2  1  0.00087342  0.00090355  0.50179909  1.0
  Co  Co3  1  0.49910446  0.00090355  0.00003013  1.0
  Co  Co4  1  0.72239710  0.00162137  0.72235647  1.0
  Co  Co5  1  0.22080618  0.49999740  0.72246092  1.0
  Co  Co6  1  0.27926490  0.00162137  0.27922327  1.0
  Co  Co7  1  0.77753648  0.49999740  0.27919021  1.0
  Si  Si8  1  0.07867496  0.87558922  0.79691426  1.0
  Si  Si9  1  0.91836917  0.12095107  0.20258189  1.0
  Si  Si10  1  0.58164746  0.78419024  0.20254078  1.0
  Si  Si11  1  0.42131589  0.21832227  0.79700638  1.0

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