BaN2
传统材料 TRAMP-ID: mp-1001 · Space group: C2/c (#15)
Basic Information
Formula
BaN2
MP-ID
mp-1001
Elements
2
Sites
6
Density
4.8697
g/cm³
Volume
112.76
ų
Cell a
4.2215
Å
Cell b
4.2215
Å
Cell c
7.3131
Å
α Angle
77.20
°
β Angle
77.20
°
γ Angle
63.66
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 23.76 | 3.7455 | 7.7 | (1,0,0) |
| 25.23 | 3.5301 | 36.3 | (0,0,2) |
| 25.30 | 3.5206 | 33.4 | (1,0,1) |
| 25.30 | 3.5206 | 33.4 | (0,1,1) |
| 25.73 | 3.4627 | 34.9 | (1,1,0) |
| 28.51 | 3.1310 | 100.0 | (1,0,-1) |
| 31.11 | 2.8748 | 48.0 | (1,1,2) |
| 32.30 | 2.7714 | 3.7 | (1,0,2) |
| 37.39 | 2.4053 | 5.6 | (1,0,-2) |
| 40.52 | 2.2265 | 12.5 | (1,-1,0) |
| 40.99 | 2.2017 | 17.6 | (1,1,-2) |
| 42.38 | 2.1328 | 32.6 | (1,0,3) |
| 42.58 | 2.1234 | 9.7 | (1,-1,1) |
| 43.01 | 2.1028 | 31.0 | (2,1,1) |
| 44.19 | 2.0494 | 3.4 | (2,1,0) |
| 45.76 | 1.9828 | 1.4 | (2,1,2) |
| 48.33 | 1.8832 | 11.9 | (1,-1,2) |
| 48.50 | 1.8771 | 15.0 | (1,0,-3) |
| 48.50 | 1.8769 | 6.6 | (2,0,1) |
| 48.62 | 1.8728 | 11.7 | (2,0,0) |
| 49.07 | 1.8565 | 14.6 | (2,1,-1) |
| 51.63 | 1.7703 | 5.6 | (1,1,4) |
| 51.80 | 1.7651 | 8.8 | (0,0,4) |
| 51.94 | 1.7604 | 5.1 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.75170
eV/atom
Energy/atom
-6.95021
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.5430
eV/atom
Volume/atom
18.79
ų
c/a Ratio
1.7323
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.623
Family
Binary Alloy
Matrix Element
N · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1001
Reference Citation
The crystal structure and related material properties of BaN2 were obtained from the Materials Project database (MP-ID: mp-1001, 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_BaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22152961
_cell_length_b 4.22152903
_cell_length_c 7.31309529
_cell_angle_alpha 77.20459870
_cell_angle_beta 77.20458902
_cell_angle_gamma 63.66145310
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaN2
_chemical_formula_sum 'Ba2 N4'
_cell_volume 112.76116764
_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
Ba Ba0 1 0.79592880 0.20407120 0.25000000 1.0
Ba Ba1 1 0.20407120 0.79592880 0.75000000 1.0
N N2 1 0.15001088 0.44392642 0.45479638 1.0
N N3 1 0.55607358 0.84998912 0.04520362 1.0
N N4 1 0.44392642 0.15001088 0.95479638 1.0
N N5 1 0.84998912 0.55607358 0.54520362 1.0
