U2Ni12As7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-865508 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

U2Ni12As7

MP-ID

mp-865508

Elements

Sites

Density

9.7631

g/cm³

Volume

289.96

Å³

Cell a

9.3799

Cell b

9.3799

Cell c

3.8055

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
10.89	8.1232	7.7	(1,0,-1,0)
18.92	4.6899	9.7	(2,-1,-1,0)
21.88	4.0616	2.3	(2,0,-2,0)
25.85	3.4461	9.3	(1,0,-1,1)
29.08	3.0703	5.3	(3,-1,-2,0)
32.23	2.7770	21.3	(2,0,-2,1)
33.08	2.7077	15.3	(3,0,-3,0)
37.64	2.3896	100.0	(3,-1,-2,1)
38.39	2.3450	13.5	(4,-2,-2,0)
40.02	2.2530	9.8	(4,-1,-3,0)
40.90	2.2063	7.6	(3,0,-3,1)
44.62	2.0308	8.5	(4,0,-4,0)
45.43	1.9964	4.8	(4,-2,-2,1)
46.86	1.9387	17.9	(4,-1,-3,1)
47.80	1.9028	21.9	(0,0,0,2)
48.87	1.8636	1.1	(5,-2,-3,0)
51.56	1.7726	23.4	(5,-1,-4,0)
51.85	1.7632	1.7	(2,-1,-1,2)
54.85	1.6737	17.4	(5,-2,-3,1)
56.93	1.6174	1.7	(3,-1,-2,2)
59.09	1.5633	2.9	(6,-3,-3,0)
59.36	1.5568	6.0	(3,0,-3,2)
62.12	1.4942	1.7	(5,-5,0,1)
62.12	1.4942	3.4	(5,0,-5,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.39508

eV/atom

Energy/atom

-6.33010

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.3301

eV/atom

Volume/atom

13.81

Å³

c/a Ratio

0.4057

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9948

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017230

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

0.2225

smaller = more stable mixing

VEC

7.421

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 (3)

aaacfmvr aaadrqma aaadyxfl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865508

Reference Citation

The crystal structure and related material properties of U2Ni12As7 were obtained from the Materials Project database (MP-ID: mp-865508, 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_U2Ni12As7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37988415
_cell_length_b   9.37988415
_cell_length_c   3.80553500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000105
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2Ni12As7
_chemical_formula_sum   'U2 Ni12 As7'
_cell_volume   289.96214013
_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
  U  U0  1  0.33333300  0.66666700  0.00000000  1.0
  U  U1  1  0.66666700  0.33333300  0.50000000  1.0
  Ni  Ni2  1  0.42570800  0.38390700  0.00000000  1.0
  Ni  Ni3  1  0.61609300  0.04180100  0.00000000  1.0
  Ni  Ni4  1  0.95819900  0.57429200  0.00000000  1.0
  Ni  Ni5  1  0.38891500  0.94738100  0.50000000  1.0
  Ni  Ni6  1  0.05261900  0.44153300  0.50000000  1.0
  Ni  Ni7  1  0.55846700  0.61108500  0.50000000  1.0
  Ni  Ni8  1  0.11601500  0.90288800  0.00000000  1.0
  Ni  Ni9  1  0.09711200  0.21312700  0.00000000  1.0
  Ni  Ni10  1  0.78687300  0.88398500  0.00000000  1.0
  Ni  Ni11  1  0.28133700  0.15304000  0.50000000  1.0
  Ni  Ni12  1  0.84696000  0.12829700  0.50000000  1.0
  Ni  Ni13  1  0.87170300  0.71866300  0.50000000  1.0
  As  As14  1  0.00000000  0.00000000  0.50000000  1.0
  As  As15  1  0.28037000  0.40311300  0.50000000  1.0
  As  As16  1  0.59688700  0.87725700  0.50000000  1.0
  As  As17  1  0.12274300  0.71963000  0.50000000  1.0
  As  As18  1  0.40831300  0.11388900  0.00000000  1.0
  As  As19  1  0.88611100  0.29442400  0.00000000  1.0
  As  As20  1  0.70557600  0.59168700  0.00000000  1.0

Get direct link