Basic Information
Formula
Ba2CuC(NO)2
MP-ID
mp-1021669
Elements
5
Sites
8
Density
5.0742
g/cm³
Volume
134.25
ų
Cell a
3.9524
Å
Cell b
3.9524
Å
Cell c
8.5937
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 10.29 | 8.5937 | 42.8 | (0,0,1) |
| 20.67 | 4.2968 | 12.0 | (0,0,2) |
| 22.50 | 3.9524 | 23.8 | (1,0,0) |
| 30.74 | 2.9089 | 100.0 | (1,0,2) |
| 32.02 | 2.7948 | 49.3 | (1,1,0) |
| 33.72 | 2.6578 | 2.1 | (1,1,1) |
| 38.42 | 2.3428 | 22.5 | (1,1,2) |
| 38.83 | 2.3194 | 22.8 | (1,0,3) |
| 42.06 | 2.1484 | 8.7 | (0,0,4) |
| 45.33 | 2.0004 | 1.9 | (1,1,3) |
| 45.92 | 1.9762 | 24.5 | (2,0,0) |
| 47.19 | 1.9259 | 4.1 | (2,0,1) |
| 48.21 | 1.8876 | 5.9 | (1,0,4) |
| 50.86 | 1.7954 | 5.0 | (2,0,2) |
| 51.72 | 1.7676 | 5.9 | (2,1,0) |
| 53.30 | 1.7187 | 4.2 | (0,0,5) |
| 53.82 | 1.7033 | 10.6 | (1,1,4) |
| 56.28 | 1.6347 | 34.7 | (2,1,2) |
| 58.56 | 1.5762 | 2.8 | (1,0,5) |
| 61.66 | 1.5042 | 11.0 | (2,1,3) |
| 63.55 | 1.4640 | 6.5 | (1,1,5) |
| 64.02 | 1.4545 | 9.6 | (2,0,4) |
| 66.97 | 1.3974 | 7.4 | (2,2,0) |
| 67.96 | 1.3793 | 1.3 | (2,2,1) |
Energy Properties
Formation Energy/atom
-1.38182
eV/atom
Energy/atom
-6.84940
eV/atom
Energy above Hull
0.2228
eV/atom
Uncorrected Energy
-6.6776
eV/atom
Volume/atom
16.78
ų
c/a Ratio
2.1743
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
68.126
GPa
GVRH
11.095
GPa
Young's Modulus E
31.571
GPa
Poisson Ratio ν
0.423
Pugh Ratio K/G
6.140
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
-52.061
Lame λ
60.729
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.250
Element Family
Alkali-AlkEarth
Solute Fraction
0.750
Interstitial Fraction
0.375
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-52.0610
Homogeneous Poisson ν
0.4230
Debye Temperature
308.8
K
Sound Velocity
1,679.1
m/s
Homogeneity
0.4230
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1021669
Reference Citation
The crystal structure and related material properties of Ba2CuC(NO)2 were obtained from the Materials Project database (MP-ID: mp-1021669, 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_Ba2CuC(NO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95239800
_cell_length_b 3.95239800
_cell_length_c 8.59365700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CuC(NO)2
_chemical_formula_sum 'Ba2 Cu1 C1 N2 O2'
_cell_volume 134.24538272
_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
Ba Ba0 1 0.50000000 0.50000000 0.72294700 1.0
Ba Ba1 1 0.50000000 0.50000000 0.27705300 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
C C3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.00000000 0.00000000 0.85521000 1.0
N N5 1 0.00000000 0.00000000 0.14479000 1.0
O O6 1 0.00000000 0.50000000 0.50000000 1.0
O O7 1 0.50000000 0.00000000 0.50000000 1.0
