Basic Information
Formula
CsRbN
MP-ID
mp-1009541
Elements
3
Sites
3
Density
3.8596
g/cm³
Volume
99.98
ų
Cell a
5.2096
Å
Cell b
5.2096
Å
Cell c
5.2096
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.88 | 4.2537 | 9.4 | (1,1,1) |
| 24.16 | 3.6838 | 96.8 | (1,1,0) |
| 34.43 | 2.6048 | 100.0 | (2,1,1) |
| 40.61 | 2.2214 | 4.8 | (2,2,1) |
| 42.50 | 2.1268 | 28.7 | (2,2,2) |
| 49.49 | 1.8419 | 17.2 | (2,2,0) |
| 54.27 | 1.6902 | 2.0 | (3,2,2) |
| 55.80 | 1.6474 | 39.0 | (3,2,1) |
| 61.68 | 1.5039 | 35.2 | (3,3,2) |
| 65.87 | 1.4179 | 1.5 | (3,3,3) |
| 72.59 | 1.3024 | 10.9 | (4,2,2) |
| 76.49 | 1.2453 | 1.5 | (4,3,2) |
| 77.78 | 1.2279 | 19.0 | (4,3,3) |
| 82.87 | 1.1649 | 15.4 | (4,3,1) |
| 87.91 | 1.1107 | 11.5 | (4,4,2) |
Energy Properties
Formation Energy/atom
0.64690
eV/atom
Energy/atom
-2.76203
eV/atom
Energy above Hull
0.8307
eV/atom
Uncorrected Energy
-2.6417
eV/atom
Volume/atom
33.33
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9999
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.010000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cs · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.190
Family
Cs-rich Multi-Component
Matrix Element
Cs · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009541
Reference Citation
The crystal structure and related material properties of CsRbN were obtained from the Materials Project database (MP-ID: mp-1009541, 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_CsRbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20963042
_cell_length_b 5.20963042
_cell_length_c 5.20963042
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRbN
_chemical_formula_sum 'Cs1 Rb1 N1'
_cell_volume 99.97829991
_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
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb1 1 0.00000000 0.00000000 0.00000000 1.0
N N2 1 0.25000000 0.25000000 0.25000000 1.0
