Basic Information
Formula
CeNiSn2
MP-ID
mp-1025558
Elements
3
Sites
8
Density
7.8699
g/cm³
Volume
184.09
ų
Cell a
9.4129
Å
Cell b
9.4129
Å
Cell c
4.5077
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
152.55
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.67 | 9.1442 | 5.7 | (1,-1,0) |
| 20.47 | 4.3385 | 1.9 | (1,0,0) |
| 24.71 | 3.6027 | 6.0 | (2,-1,0) |
| 28.56 | 3.1259 | 5.2 | (1,0,1) |
| 29.30 | 3.0481 | 8.0 | (3,-3,0) |
| 31.62 | 2.8298 | 20.1 | (3,-2,0) |
| 31.80 | 2.8143 | 100.0 | (2,-1,1) |
| 35.55 | 2.5250 | 26.6 | (3,-3,1) |
| 37.53 | 2.3967 | 4.1 | (3,-2,1) |
| 39.98 | 2.2551 | 2.0 | (4,-3,0) |
| 40.00 | 2.2539 | 26.5 | (0,0,2) |
| 40.39 | 2.2330 | 25.8 | (1,1,0) |
| 44.43 | 2.0389 | 8.0 | (4,-4,1) |
| 44.95 | 2.0168 | 9.3 | (4,-3,1) |
| 47.59 | 1.9108 | 2.2 | (2,-1,2) |
| 49.27 | 1.8496 | 11.9 | (5,-4,0) |
| 50.35 | 1.8122 | 3.8 | (3,-3,2) |
| 50.68 | 1.8013 | 3.7 | (4,-2,0) |
| 51.86 | 1.7630 | 9.8 | (3,-2,2) |
| 53.56 | 1.7112 | 3.2 | (5,-4,1) |
| 54.12 | 1.6947 | 1.6 | (5,-5,1) |
| 54.89 | 1.6727 | 15.3 | (4,-2,1) |
| 57.84 | 1.5942 | 1.4 | (4,-3,2) |
| 58.15 | 1.5863 | 17.8 | (1,1,2) |
Energy Properties
Formation Energy/atom
-0.53171
eV/atom
Energy/atom
-5.46577
eV/atom
Energy above Hull
0.0116
eV/atom
Uncorrected Energy
-23.6841
eV/atom
Volume/atom
23.01
ų
c/a Ratio
0.4789
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.7737
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.009640
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.2585
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.165%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3571
smaller = more stable mixing
VEC
5.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-31.823
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025558
Reference Citation
The crystal structure and related material properties of CeNiSn2 were obtained from the Materials Project database (MP-ID: mp-1025558, 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_CeNiSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41292040
_cell_length_b 9.41292040
_cell_length_c 4.50774467
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.55403509
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeNiSn2
_chemical_formula_sum 'Ce2 Ni2 Sn4'
_cell_volume 184.08821198
_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 0.61030512 0.38969488 0.25000000 1.0
Ce Ce1 1 0.38969657 0.61030343 0.75000000 1.0
Ni Ni2 1 0.81851450 0.18148550 0.25000000 1.0
Ni Ni3 1 0.18148029 0.81851971 0.75000000 1.0
Sn Sn4 1 0.95313032 0.04686968 0.25000000 1.0
Sn Sn5 1 0.04687215 0.95312785 0.75000000 1.0
Sn Sn6 1 0.24949513 0.75050487 0.25000000 1.0
Sn Sn7 1 0.75050590 0.24949410 0.75000000 1.0
