LiZr3(Ni4P3)2

高熵材料 HEA

MP-ID: mp-3293213 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiZr3(Ni4P3)2

MP-ID

mp-3293213

Elements

Sites

Density

6.8328

g/cm³

Volume

454.95

Å³

Cell a

11.9721

Cell b

11.9710

Cell c

3.6654

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

Amm2

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
8.53	10.3684	11.1	(1,0,-1,0)
14.80	5.9860	1.7	(2,-1,-1,0)
14.80	5.9855	1.8	(1,-2,1,0)
17.10	5.1842	1.6	(2,0,-2,0)
17.11	5.1838	5.9	(2,-2,0,0)
22.69	3.9189	2.5	(3,-1,-2,0)
22.69	3.9187	2.4	(3,-2,-1,0)
24.28	3.6654	1.0	(0,0,0,1)
25.78	3.4561	1.2	(3,0,-3,0)
25.78	3.4557	2.5	(1,-1,0,1)
28.56	3.1259	1.9	(2,-1,-1,1)
28.56	3.1258	5.6	(1,-2,1,1)
29.85	2.9930	11.0	(4,-2,-2,0)
29.85	2.9928	3.2	(2,-2,0,1)
29.85	2.9928	1.3	(2,-4,2,0)
31.10	2.8757	3.5	(4,-1,-3,0)
31.10	2.8755	2.3	(4,-3,-1,0)
33.47	2.6769	1.4	(3,-1,-2,1)
33.48	2.6769	8.6	(3,-2,-1,1)
33.48	2.6768	1.8	(2,-3,1,1)
35.71	2.5146	6.5	(3,0,-3,1)
35.71	2.5145	6.4	(3,-3,0,1)
37.82	2.3786	2.8	(5,-2,-3,0)
37.82	2.3786	3.6	(5,-3,-2,0)

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Energy Properties

Formation Energy/atom

-0.98347

eV/atom

Energy/atom

-13.23360

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.2336

eV/atom

Volume/atom

12.64

Å³

c/a Ratio

0.3062

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0152

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

0.2219

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.021%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3567

smaller = more stable mixing

VEC

6.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.710

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjqb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293213

Reference Citation

The crystal structure and related material properties of LiZr3(Ni4P3)2 were obtained from the Materials Project database (MP-ID: mp-3293213, 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_LiZr3(Ni4P3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.97207611
_cell_length_b   11.97100834
_cell_length_c   3.66535802
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99705479
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr3(Ni4P3)2
_chemical_formula_sum   'Li2 Zr6 Ni16 P12'
_cell_volume   454.94628599
_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  0.43959818  0.43897080  0.00000000  1.0
  Li  Li1  1  0.56040182  0.99937162  0.00000000  1.0
  Zr  Zr2  1  0.81490755  0.81878156  0.50000000  1.0
  Zr  Zr3  1  1.00000000  0.17743959  0.50000000  1.0
  Zr  Zr4  1  0.33829369  0.66937393  0.00000000  1.0
  Zr  Zr5  1  0.66170631  0.33107825  0.00000000  1.0
  Zr  Zr6  1  1.00000000  0.55545945  0.00000000  1.0
  Zr  Zr7  1  0.18509245  0.00387401  0.50000000  1.0
  Ni  Ni8  1  0.62199189  0.81690727  0.00000000  1.0
  Ni  Ni9  1  0.37800811  0.19491438  0.00000000  1.0
  Ni  Ni10  1  0.00000000  0.72786581  0.50000000  1.0
  Ni  Ni11  1  0.28125913  0.28175119  0.50000000  1.0
  Ni  Ni12  1  0.87240898  0.35298919  0.50000000  1.0
  Ni  Ni13  1  0.71874087  0.00049206  0.50000000  1.0
  Ni  Ni14  1  0.81455566  0.62681805  0.00000000  1.0
  Ni  Ni15  1  0.18544434  0.81226239  0.00000000  1.0
  Ni  Ni16  1  0.36209836  0.87784675  0.50000000  1.0
  Ni  Ni17  1  0.12759102  0.48058021  0.50000000  1.0
  Ni  Ni18  1  0.63790164  0.51574939  0.50000000  1.0
  Ni  Ni19  1  1.00000000  0.00100258  0.00000000  1.0
  Ni  Ni20  1  0.52010855  0.64181061  0.50000000  1.0
  Ni  Ni21  1  0.47989145  0.12170106  0.50000000  1.0
  Ni  Ni22  1  0.19753143  0.37925219  0.00000000  1.0
  Ni  Ni23  1  0.80246857  0.18172076  0.00000000  1.0
  P  P24  1  0.00000000  0.34726016  0.00000000  1.0
  P  P25  1  0.82522916  0.51732059  0.50000000  1.0
  P  P26  1  0.68486263  0.16767487  0.50000000  1.0
  P  P27  1  0.17920708  0.17827781  0.00000000  1.0
  P  P28  1  0.63853012  0.64000228  0.00000000  1.0
  P  P29  1  0.82079292  0.99907073  0.00000000  1.0
  P  P30  1  0.52047122  0.83121517  0.50000000  1.0
  P  P31  1  0.17477084  0.69209043  0.50000000  1.0
  P  P32  1  0.36146988  0.00147216  0.00000000  1.0
  P  P33  1  0.47952878  0.31074395  0.50000000  1.0
  P  P34  1  0.00000000  0.82404253  0.00000000  1.0
  P  P35  1  0.31513737  0.48281124  0.50000000  1.0

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