Basic Information
Formula
CaMoN3
MP-ID
mp-989649
Elements
3
Sites
10
Density
3.7515
g/cm³
Volume
157.61
ų
Cell a
3.5815
Å
Cell b
4.4038
Å
Cell c
10.1782
Å
α Angle
79.05
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 8.85 | 9.9929 | 100.0 | (0,0,1) |
| 20.78 | 4.2751 | 1.8 | (0,1,1) |
| 23.93 | 3.7190 | 7.9 | (0,1,-1) |
| 24.54 | 3.6282 | 3.5 | (0,1,2) |
| 24.86 | 3.5815 | 6.5 | (1,0,0) |
| 26.44 | 3.3715 | 12.9 | (1,0,1) |
| 26.76 | 3.3310 | 1.5 | (0,0,3) |
| 29.78 | 2.9997 | 11.0 | (0,1,-2) |
| 30.61 | 2.9205 | 9.5 | (0,1,3) |
| 30.71 | 2.9109 | 16.4 | (1,0,2) |
| 32.46 | 2.7581 | 3.1 | (1,1,0) |
| 34.78 | 2.5798 | 10.3 | (1,1,-1) |
| 35.21 | 2.5489 | 6.9 | (1,1,2) |
| 37.07 | 2.4254 | 3.3 | (0,1,-3) |
| 38.02 | 2.3666 | 4.5 | (0,1,4) |
| 39.17 | 2.2996 | 1.1 | (1,1,-2) |
| 41.00 | 2.2011 | 10.0 | (0,2,1) |
| 42.28 | 2.1376 | 3.4 | (0,2,2) |
| 44.20 | 2.0490 | 7.0 | (1,0,4) |
| 45.15 | 2.0082 | 1.7 | (1,1,-3) |
| 45.38 | 1.9986 | 2.9 | (0,0,5) |
| 45.96 | 1.9745 | 2.2 | (1,1,4) |
| 48.55 | 1.8753 | 1.6 | (1,2,1) |
| 49.23 | 1.8508 | 1.3 | (1,2,0) |
Energy Properties
Formation Energy/atom
-0.76550
eV/atom
Energy/atom
-8.33871
eV/atom
Energy above Hull
0.0268
eV/atom
Uncorrected Energy
-8.1221
eV/atom
Volume/atom
15.76
ų
c/a Ratio
2.8419
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.1298
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.007170
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.600
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.556
Family
Interstitial Alloy
Matrix Element
N · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-989649
Reference Citation
The crystal structure and related material properties of CaMoN3 were obtained from the Materials Project database (MP-ID: mp-989649, 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_CaMoN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58152400
_cell_length_b 4.40380800
_cell_length_c 10.17818471
_cell_angle_alpha 79.05024373
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMoN3
_chemical_formula_sum 'Ca2 Mo2 N6'
_cell_volume 157.61117289
_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
Ca Ca0 1 0.50000000 0.88732300 0.24206000 1.0
Ca Ca1 1 0.50000000 0.11267700 0.75794000 1.0
Mo Mo2 1 0.00000000 0.32420200 0.40680100 1.0
Mo Mo3 1 0.00000000 0.67579800 0.59319900 1.0
N N4 1 0.00000000 0.97282500 0.05968700 1.0
N N5 1 0.00000000 0.81795500 0.40079200 1.0
N N6 1 0.00000000 0.02717500 0.94031300 1.0
N N7 1 0.50000000 0.34865000 0.32671400 1.0
N N8 1 0.50000000 0.65135000 0.67328600 1.0
N N9 1 0.00000000 0.18204500 0.59920800 1.0
