Ho5Lu3(Nb3Si4)4

高熵材料 HEA

MP-ID: mp-3293129 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ho5Lu3(Nb3Si4)4

MP-ID

mp-3293129

Elements

Sites

Density

7.5653

g/cm³

Volume

639.56

Å³

Cell a

7.0237

Cell b

7.0231

Cell c

12.9653

α Angle

90.00

β Angle

89.97

γ Angle

89.98

Space Group

Point Group

Crystal System

Triclinic

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
17.86	4.9670	10.2	(1,1,0)
17.86	4.9656	9.9	(1,-1,0)
18.62	4.7652	1.2	(1,0,2)
18.63	4.7623	1.3	(1,0,-2)
19.13	4.6389	17.4	(1,1,1)
19.14	4.6379	19.2	(1,-1,1)
19.14	4.6377	17.5	(1,1,-1)
19.14	4.6365	17.4	(1,-1,-1)
22.55	3.9435	2.9	(1,1,2)
22.55	3.9429	2.9	(1,-1,2)
22.56	3.9420	2.6	(1,1,-2)
22.56	3.9412	3.3	(1,-1,-2)
24.17	3.6818	9.2	(1,0,3)
24.18	3.6808	9.0	(0,1,-3)
24.18	3.6806	10.1	(0,1,3)
24.19	3.6798	8.8	(1,0,-3)
25.36	3.5119	11.0	(2,0,0)
25.36	3.5116	10.2	(0,2,0)
26.29	3.3902	21.1	(2,0,1)
26.29	3.3895	22.4	(0,2,-1)
26.29	3.3894	21.0	(0,2,1)
26.30	3.3892	21.2	(2,0,-1)
27.35	3.2610	21.3	(1,1,3)
27.35	3.2607	22.3	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.87533

eV/atom

Energy/atom

-20.75965

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7597

eV/atom

Volume/atom

17.77

Å³

c/a Ratio

1.8459

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

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

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

0.7008

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.327%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2552

smaller = more stable mixing

VEC

5.139

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.630

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjmv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293129

Reference Citation

The crystal structure and related material properties of Ho5Lu3(Nb3Si4)4 were obtained from the Materials Project database (MP-ID: mp-3293129, 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_Ho5Lu3(Nb3Si4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02372747
_cell_length_b   7.02313768
_cell_length_c   12.96533164
_cell_angle_alpha   90.00252719
_cell_angle_beta   89.96516973
_cell_angle_gamma   89.98399502
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho5Lu3(Nb3Si4)4
_chemical_formula_sum   'Ho5 Lu3 Nb12 Si16'
_cell_volume   639.56158034
_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  0.50068085  0.84118999  0.03246837  1.0
  Ho  Ho1  1  0.84104309  0.50102727  0.96763857  1.0
  Ho  Ho2  1  0.49921755  0.15903079  0.53216914  1.0
  Ho  Ho3  1  0.34072833  0.99955174  0.78190103  1.0
  Ho  Ho4  1  0.65919024  0.00063249  0.28250500  1.0
  Lu  Lu5  1  0.00066635  0.34131406  0.21801755  1.0
  Lu  Lu6  1  0.99938366  0.65849102  0.71750625  1.0
  Lu  Lu7  1  0.15828279  0.50039345  0.46779658  1.0
  Nb  Nb8  1  0.17176445  0.17243407  0.00018971  1.0
  Nb  Nb9  1  0.82861088  0.82728803  0.50007058  1.0
  Nb  Nb10  1  0.32745965  0.67128445  0.25046139  1.0
  Nb  Nb11  1  0.67220711  0.32860040  0.74965394  1.0
  Nb  Nb12  1  0.15139040  0.99144424  0.37663374  1.0
  Nb  Nb13  1  0.84843472  0.00837804  0.87621570  1.0
  Nb  Nb14  1  0.50800382  0.65143329  0.62616740  1.0
  Nb  Nb15  1  0.34743807  0.49340806  0.87300381  1.0
  Nb  Nb16  1  0.49183293  0.34786623  0.12698621  1.0
  Nb  Nb17  1  0.65202261  0.50629999  0.37341684  1.0
  Nb  Nb18  1  0.99343670  0.15200483  0.62293164  1.0
  Nb  Nb19  1  0.00737528  0.84807116  0.12376907  1.0
  Si  Si20  1  0.29367530  0.04727693  0.18730112  1.0
  Si  Si21  1  0.70629733  0.95313070  0.68677147  1.0
  Si  Si22  1  0.45270494  0.79350342  0.43704041  1.0
  Si  Si23  1  0.20438514  0.54601536  0.06363432  1.0
  Si  Si24  1  0.54655965  0.20587728  0.93692236  1.0
  Si  Si25  1  0.79739271  0.45417255  0.56315838  1.0
  Si  Si26  1  0.04643071  0.29660684  0.81240774  1.0
  Si  Si27  1  0.95424466  0.70236031  0.31336072  1.0
  Si  Si28  1  0.36246745  0.29536944  0.31890479  1.0
  Si  Si29  1  0.63599999  0.70569125  0.81759626  1.0
  Si  Si30  1  0.20436971  0.86240456  0.56862506  1.0
  Si  Si31  1  0.13436683  0.79448273  0.93147981  1.0
  Si  Si32  1  0.79553222  0.13609834  0.06896305  1.0
  Si  Si33  1  0.86667466  0.20676615  0.43127223  1.0
  Si  Si34  1  0.29320088  0.36679541  0.68102428  1.0
  Si  Si35  1  0.70652833  0.63330812  0.18202948  1.0

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