Lu2Ni12As7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-973921 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Lu2Ni12As7

MP-ID

mp-973921

Elements

Sites

Density

9.3679

g/cm³

Volume

279.84

Å³

Cell a

9.2664

Cell b

9.2664

Cell c

3.7631

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.02	8.0252	6.6	(1,0,-1,0)
11.03	8.0248	3.3	(1,-1,0,0)
19.16	4.6334	4.8	(1,1,-2,0)
19.16	4.6332	4.8	(1,-2,1,0)
19.16	4.6332	4.8	(2,-1,-1,0)
22.15	4.0126	1.8	(0,2,-2,0)
22.15	4.0126	1.8	(2,0,-2,0)
22.15	4.0124	1.8	(2,-2,0,0)
23.64	3.7631	1.5	(0,0,0,1)
26.16	3.4071	4.5	(1,0,-1,1)
26.16	3.4071	2.2	(0,1,-1,-1)
26.16	3.4071	2.2	(1,0,-1,-1)
26.16	3.4071	4.5	(1,-1,0,1)
29.45	3.0333	5.2	(2,1,-3,0)
29.45	3.0332	4.6	(1,-3,2,0)
29.45	3.0331	4.6	(3,-2,-1,0)
30.61	2.9210	1.1	(2,-1,-1,1)
32.62	2.7449	11.2	(0,2,-2,1)
32.62	2.7449	11.2	(2,0,-2,1)
32.62	2.7449	11.2	(0,2,-2,-1)
32.62	2.7449	11.2	(2,0,-2,-1)
32.62	2.7448	22.3	(2,-2,0,1)
33.50	2.6751	17.7	(0,3,-3,0)
33.50	2.6751	17.7	(3,0,-3,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.51208

eV/atom

Energy/atom

-5.80236

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.9095

eV/atom

Volume/atom

13.33

Å³

c/a Ratio

0.4061

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9099

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5651

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.086%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2499

smaller = more stable mixing

VEC

6.905

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8282

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.662

Family

Ni-based Alloy

Matrix Element

Ni · 0.571

Related Tasks

Related computation task IDs (5)

aaadnkcf aaadrcmo aaaetnbm aaafifza aaagantt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973921

Reference Citation

The crystal structure and related material properties of Lu2Ni12As7 were obtained from the Materials Project database (MP-ID: mp-973921, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Lu2Ni12As7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26638637
_cell_length_b   9.26639121
_cell_length_c   3.76305079
_cell_angle_alpha   89.99999465
_cell_angle_beta   89.99997608
_cell_angle_gamma   119.99652343
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2Ni12As7
_chemical_formula_sum   'Lu2 Ni12 As7'
_cell_volume   279.83817572
_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
  Lu  Lu0  1  0.66667351  0.33332819  1.00000125  1.0
  Lu  Lu1  1  0.00000329  0.00000656  0.50000049  1.0
  Ni  Ni2  1  0.48592189  0.94736242  0.99999914  1.0
  Ni  Ni3  1  0.05268558  0.53856389  0.00000017  1.0
  Ni  Ni4  1  0.46141483  0.51405152  -0.00000170  1.0
  Ni  Ni5  1  0.71138598  0.09411128  0.49999936  1.0
  Ni  Ni6  1  0.90590971  0.61729869  0.50000088  1.0
  Ni  Ni7  1  0.38270624  0.28861166  0.50000063  1.0
  Ni  Ni8  1  0.77284460  0.72535938  -0.00000065  1.0
  Ni  Ni9  1  0.27463842  0.04754971  -0.00000042  1.0
  Ni  Ni10  1  0.95247518  0.22712377  -0.00000019  1.0
  Ni  Ni11  1  0.54444942  0.76223057  0.49999949  1.0
  Ni  Ni12  1  0.23778263  0.78223962  0.49999910  1.0
  Ni  Ni13  1  0.21777349  0.45548932  0.49999759  1.0
  As  As14  1  0.33334841  0.66667669  1.00000012  1.0
  As  As15  1  0.44516240  0.07584715  0.50000064  1.0
  As  As16  1  0.92414591  0.36931616  0.50000132  1.0
  As  As17  1  0.63070133  0.55482457  0.49999975  1.0
  As  As18  1  0.73919044  0.95366021  1.00000035  1.0
  As  As19  1  0.04634510  0.78554180  1.00000124  1.0
  As  As20  1  0.21444263  0.26080587  0.00000143  1.0

Get direct link