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Ce(NiAs)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-610645 · Space group: P4/nmm (#129)

Basic Information

Formula
Ce(NiAs)2
MP-ID
mp-610645
Elements
3
Sites
10
Density
8.1679
g/cm³
Volume
165.63
ų
Cell a
4.2203
Å
Cell b
4.2203
Å
Cell c
9.2991
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
23.14 3.8431 4.3 (0,1,-1)
23.14 3.8431 4.3 (1,0,-1)
23.14 3.8431 4.3 (0,1,1)
23.14 3.8430 4.3 (1,0,1)
28.80 3.0997 3.2 (0,0,3)
29.94 2.9843 28.8 (1,-1,0)
29.94 2.9842 28.8 (1,1,0)
31.48 2.8415 1.0 (1,-1,1)
35.75 2.5115 71.8 (1,-1,2)
35.75 2.5115 71.8 (1,-1,-2)
35.75 2.5114 71.8 (1,1,-2)
35.75 2.5114 71.8 (1,1,2)
35.95 2.4983 53.9 (0,1,-3)
35.95 2.4983 53.9 (1,0,-3)
35.95 2.4983 53.9 (0,1,3)
35.95 2.4983 53.9 (1,0,3)
38.73 2.3248 14.7 (0,0,4)
42.86 2.1102 100.0 (0,2,0)
42.86 2.1102 100.0 (2,0,0)
49.71 1.8340 7.2 (1,-1,4)
49.71 1.8340 7.2 (1,-1,-4)
49.71 1.8340 7.2 (1,1,-4)
49.72 1.8339 7.2 (1,1,4)
53.87 1.7019 14.9 (0,1,-5)
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Energy Properties

Formation Energy/atom
-0.80389
eV/atom
Energy/atom
-6.17138
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.7485
eV/atom
Volume/atom
16.56
ų
c/a Ratio
2.2034

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0002
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
1.2250
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.990%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3892
smaller = more stable mixing
VEC
5.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.600
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.580
Family
Ni-rich Multi-Component
Matrix Element
Ni · 0.400

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-610645
Reference Citation

The crystal structure and related material properties of Ce(NiAs)2 were obtained from the Materials Project database (MP-ID: mp-610645, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ce(NiAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22030366
_cell_length_b   4.22032829
_cell_length_c   9.29912082
_cell_angle_alpha   90.00051027
_cell_angle_beta   90.00049696
_cell_angle_gamma   90.00205693
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce(NiAs)2
_chemical_formula_sum   'Ce2 Ni4 As4'
_cell_volume   165.62726324
_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
  Ce  Ce0  1  0.24999973  0.24999928  0.25412203  1.0
  Ce  Ce1  1  0.75000043  0.75000094  0.74589211  1.0
  Ni  Ni2  1  0.24999651  0.24999327  0.88433828  1.0
  Ni  Ni3  1  0.24999793  0.74999771  0.50005233  1.0
  Ni  Ni4  1  0.74999513  0.74999648  0.11549575  1.0
  Ni  Ni5  1  0.74999683  0.24999894  0.50005445  1.0
  As  As6  1  0.75000112  0.75000119  0.37085354  1.0
  As  As7  1  0.24999573  0.74999513  1.00003670  1.0
  As  As8  1  0.74999937  0.24999705  1.00004068  1.0
  As  As9  1  0.25001622  0.25001802  0.62911112  1.0
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