Li2NdHoSi3

高熵材料 HEA

MP-ID: mp-3250710 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2NdHoSi3

MP-ID

mp-3250710

Elements

Sites

Density

5.0760

g/cm³

Volume

266.49

Å³

Cell a

9.3111

Cell b

9.3111

Cell c

6.8331

α Angle

90.00

β Angle

90.00

γ Angle

153.27

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
9.76	9.0589	21.4	(1,-1,0)
16.25	5.4552	18.1	(1,-1,1)
19.60	4.5294	3.9	(2,-2,0)
21.21	4.1886	67.3	(1,0,0)
23.57	3.7753	78.1	(2,-2,1)
24.93	3.5711	8.2	(1,0,1)
25.41	3.5056	10.0	(2,-1,0)
25.41	3.5056	10.0	(1,-2,0)
26.08	3.4165	61.3	(0,0,2)
28.62	3.1191	19.4	(2,-1,1)
32.42	2.7620	30.1	(3,-3,1)
32.84	2.7276	3.2	(2,-2,2)
33.86	2.6475	100.0	(1,0,2)
34.93	2.5689	80.0	(3,-2,1)
34.93	2.5689	80.0	(2,-3,1)
36.73	2.4467	9.3	(2,-1,2)
39.80	2.2647	8.7	(4,-4,0)
39.84	2.2626	3.3	(3,-3,2)
40.67	2.2182	1.4	(4,-3,0)
41.97	2.1526	32.0	(1,1,0)
42.03	2.1497	7.4	(4,-4,1)
44.53	2.0349	31.3	(2,-2,3)
45.29	2.0024	2.7	(2,0,1)
45.32	2.0010	3.2	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.67088

eV/atom

Energy/atom

-14.01289

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.0129

eV/atom

Volume/atom

19.04

Å³

c/a Ratio

0.7339

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

Si · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.6924

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.339%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4126

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.714

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyti

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250710

Reference Citation

The crystal structure and related material properties of Li2NdHoSi3 were obtained from the Materials Project database (MP-ID: mp-3250710, 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_Li2NdHoSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.31111672
_cell_length_b   9.31111630
_cell_length_c   6.83304943
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.26618944
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NdHoSi3
_chemical_formula_sum   'Li4 Nd2 Ho2 Si6'
_cell_volume   266.49069389
_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
  Li  Li0  1  0.19077657  0.80922343  0.06061454  1.0
  Li  Li1  1  0.19077657  0.80922343  0.43938546  1.0
  Li  Li2  1  0.80922343  0.19077657  0.93938546  1.0
  Li  Li3  1  0.80922343  0.19077657  0.56061454  1.0
  Nd  Nd4  1  0.55426741  0.44573259  0.25000000  1.0
  Nd  Nd5  1  0.44573259  0.55426741  0.75000000  1.0
  Ho  Ho6  1  0.34324101  0.65675899  0.25000000  1.0
  Ho  Ho7  1  0.65675899  0.34324101  0.75000000  1.0
  Si  Si8  1  0.72413874  0.27586126  0.25000000  1.0
  Si  Si9  1  0.27586126  0.72413874  0.75000000  1.0
  Si  Si10  1  0.05892358  0.94107642  0.92362471  1.0
  Si  Si11  1  0.94107642  0.05892358  0.07637529  1.0
  Si  Si12  1  0.94107642  0.05892358  0.42362471  1.0
  Si  Si13  1  0.05892358  0.94107642  0.57637529  1.0

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