Basic Information
Formula
Ce2MnN3
MP-ID
mp-10068
Elements
3
Sites
6
Density
7.5686
g/cm³
Volume
82.75
ų
Cell a
3.4783
Å
Cell b
3.8342
Å
Cell c
6.7232
Å
α Angle
106.56
°
β Angle
104.99
°
γ Angle
90.00
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 24.30 | 3.6634 | 12.9 | (0,1,0) |
| 24.30 | 3.6632 | 12.9 | (0,1,-1) |
| 26.61 | 3.3493 | 11.1 | (1,0,0) |
| 28.77 | 3.1026 | 23.5 | (0,0,2) |
| 31.82 | 2.8122 | 38.9 | (0,1,1) |
| 31.82 | 2.8119 | 38.9 | (0,1,-2) |
| 33.66 | 2.6623 | 81.6 | (1,0,1) |
| 34.83 | 2.5762 | 100.0 | (1,-1,0) |
| 37.81 | 2.3793 | 1.2 | (1,1,0) |
| 37.81 | 2.3792 | 1.2 | (1,-1,1) |
| 43.43 | 2.0837 | 1.7 | (0,1,2) |
| 43.43 | 2.0835 | 1.7 | (0,1,-3) |
| 43.77 | 2.0684 | 18.4 | (0,0,3) |
| 44.86 | 2.0204 | 4.9 | (1,0,2) |
| 45.78 | 1.9821 | 17.1 | (1,1,1) |
| 45.78 | 1.9819 | 8.5 | (1,-1,2) |
| 45.78 | 1.9819 | 8.5 | (1,1,-3) |
| 47.42 | 1.9171 | 23.4 | (0,2,-1) |
| 52.63 | 1.7392 | 16.9 | (2,0,-1) |
| 55.21 | 1.6638 | 1.9 | (1,-2,0) |
| 55.21 | 1.6638 | 1.9 | (1,-2,1) |
| 56.42 | 1.6309 | 3.7 | (0,2,1) |
| 56.42 | 1.6308 | 3.7 | (0,2,-3) |
| 57.11 | 1.6129 | 6.8 | (1,1,2) |
Energy Properties
Formation Energy/atom
-1.52032
eV/atom
Energy/atom
-18.81213
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.8121
eV/atom
Volume/atom
13.79
ų
c/a Ratio
1.9329
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9868
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.048180
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.0565
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.956%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8998
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-95.319
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10068
Reference Citation
The crystal structure and related material properties of Ce2MnN3 were obtained from the Materials Project database (MP-ID: mp-10068, 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_Ce2MnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47831840
_cell_length_b 3.83415766
_cell_length_c 6.72320900
_cell_angle_alpha 106.56174428
_cell_angle_beta 104.99174471
_cell_angle_gamma 90.00000148
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2MnN3
_chemical_formula_sum 'Ce2 Mn1 N3'
_cell_volume 82.75474699
_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
Ce Ce0 1 0.64612687 0.64612666 0.29225375 1.0
Ce Ce1 1 0.35387313 0.35387334 0.70774625 1.0
Mn Mn2 1 -0.00000000 -0.00000000 0.00000000 1.0
N N3 1 0.83733853 0.83737042 0.67467606 1.0
N N4 1 0.16266147 0.16262958 0.32532394 1.0
N N5 1 -0.00000000 0.50000000 0.00000000 1.0
