Basic Information
Formula
BaNiCl3
MP-ID
mp-1096852
Elements
3
Sites
10
Density
4.3815
g/cm³
Volume
229.19
ų
Cell a
6.9428
Å
Cell b
6.9428
Å
Cell c
5.4905
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.73 | 6.0126 | 2.2 | (1,0,-1,0) |
| 21.92 | 4.0544 | 43.8 | (1,0,-1,1) |
| 25.66 | 3.4714 | 41.8 | (2,-1,-1,0) |
| 25.66 | 3.4714 | 20.9 | (1,1,-2,0) |
| 29.72 | 3.0063 | 5.1 | (2,0,-2,0) |
| 32.62 | 2.7453 | 13.2 | (0,0,0,2) |
| 34.00 | 2.6369 | 100.0 | (2,0,-2,1) |
| 35.96 | 2.4973 | 27.8 | (1,0,-1,2) |
| 41.96 | 2.1533 | 1.6 | (2,-1,-1,2) |
| 43.08 | 2.0998 | 19.1 | (3,-1,-2,1) |
| 44.70 | 2.0272 | 35.4 | (2,0,-2,2) |
| 45.24 | 2.0042 | 4.6 | (3,-3,0,0) |
| 45.24 | 2.0042 | 9.1 | (3,0,-3,0) |
| 52.25 | 1.7509 | 4.8 | (1,0,-1,3) |
| 52.26 | 1.7506 | 15.1 | (3,-1,-2,2) |
| 52.74 | 1.7357 | 28.3 | (4,-2,-2,0) |
| 57.78 | 1.5956 | 7.3 | (4,-1,-3,1) |
| 59.10 | 1.5633 | 18.1 | (2,0,-2,3) |
| 63.40 | 1.4671 | 10.2 | (4,-2,-2,2) |
| 64.25 | 1.4498 | 14.0 | (4,0,-4,1) |
| 65.48 | 1.4254 | 5.8 | (3,-1,-2,3) |
| 65.49 | 1.4253 | 9.4 | (4,-1,-3,2) |
| 68.34 | 1.3726 | 4.2 | (0,0,0,4) |
| 70.38 | 1.3378 | 3.4 | (5,-2,-3,1) |
Energy Properties
Formation Energy/atom
-1.80168
eV/atom
Energy/atom
-4.45062
eV/atom
Energy above Hull
0.2903
eV/atom
Uncorrected Energy
-4.0822
eV/atom
Volume/atom
22.92
ų
c/a Ratio
0.7908
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.9996
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.008720
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.341
Family
Cl-rich Multi-Component
Matrix Element
Cl · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1096852
Reference Citation
The crystal structure and related material properties of BaNiCl3 were obtained from the Materials Project database (MP-ID: mp-1096852, 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_BaNiCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94274651
_cell_length_b 6.94274651
_cell_length_c 5.49049700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000489
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNiCl3
_chemical_formula_sum 'Ba2 Ni2 Cl6'
_cell_volume 229.19486690
_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 0.66666700 0.33333300 0.74814800 1.0
Ba Ba1 1 0.33333300 0.66666700 0.24814800 1.0
Ni Ni2 1 0.00000000 0.00000000 0.48861800 1.0
Ni Ni3 1 0.00000000 0.00000000 0.98861800 1.0
Cl Cl4 1 0.82787800 0.17212200 0.23857900 1.0
Cl Cl5 1 0.65575600 0.82787800 0.73857900 1.0
Cl Cl6 1 0.17212200 0.34424400 0.73857900 1.0
Cl Cl7 1 0.82787800 0.65575600 0.23857900 1.0
Cl Cl8 1 0.17212200 0.82787800 0.73857900 1.0
Cl Cl9 1 0.34424400 0.17212200 0.23857900 1.0
