Basic Information
Formula
NaCeSe2
MP-ID
mp-999491
Elements
3
Sites
4
Density
4.8143
g/cm³
Volume
110.73
ų
Cell a
4.3014
Å
Cell b
4.3014
Å
Cell c
7.3432
Å
α Angle
72.97
°
β Angle
72.97
°
γ Angle
60.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
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 |
|---|---|---|---|
| 12.81 | 6.9105 | 54.6 | (0,0,1) |
| 24.28 | 3.6664 | 9.6 | (0,1,0) |
| 24.28 | 3.6664 | 19.1 | (1,1,1) |
| 29.53 | 3.0249 | 50.0 | (0,1,-1) |
| 29.53 | 3.0249 | 100.0 | (1,0,-1) |
| 32.31 | 2.7710 | 6.7 | (0,1,2) |
| 32.31 | 2.7710 | 3.4 | (1,0,2) |
| 38.85 | 2.3183 | 4.7 | (0,1,-2) |
| 38.85 | 2.3183 | 9.3 | (1,0,-2) |
| 39.11 | 2.3035 | 1.4 | (0,0,3) |
| 42.01 | 2.1507 | 19.0 | (1,2,1) |
| 42.01 | 2.1507 | 19.0 | (1,-1,0) |
| 42.01 | 2.1507 | 19.0 | (2,1,1) |
| 42.49 | 2.1273 | 36.0 | (1,1,-2) |
| 42.49 | 2.1273 | 18.0 | (1,0,3) |
| 44.10 | 2.0536 | 10.3 | (1,2,0) |
| 44.10 | 2.0536 | 2.6 | (2,1,0) |
| 44.10 | 2.0536 | 2.6 | (2,1,2) |
| 49.11 | 1.8551 | 1.4 | (0,2,1) |
| 49.11 | 1.8551 | 1.4 | (2,2,1) |
| 49.11 | 1.8551 | 1.4 | (2,0,1) |
| 52.18 | 1.7528 | 9.9 | (0,2,2) |
| 52.18 | 1.7528 | 9.9 | (2,2,0) |
| 52.18 | 1.7528 | 9.9 | (2,0,2) |
Energy Properties
Formation Energy/atom
-1.86483
eV/atom
Energy/atom
-5.43245
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.6648
eV/atom
Volume/atom
27.68
ų
c/a Ratio
1.7072
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.009030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.500
Element Family
Metalloid-Nonmetal
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
1.9196
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.462%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7655
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.732
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999491
Reference Citation
The crystal structure and related material properties of NaCeSe2 were obtained from the Materials Project database (MP-ID: mp-999491, 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_NaCeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30140863
_cell_length_b 4.30141055
_cell_length_c 7.34317106
_cell_angle_alpha 72.96925178
_cell_angle_beta 72.96925507
_cell_angle_gamma 60.00000924
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCeSe2
_chemical_formula_sum 'Na1 Ce1 Se2'
_cell_volume 110.72884104
_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
Na Na0 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce1 1 -0.00000000 0.00000000 0.00000000 1.0
Se Se2 1 0.74594277 0.74594277 0.76217169 1.0
Se Se3 1 0.25405723 0.25405723 0.23782831 1.0
