Ba3Ca
Traditional Materials TRAMP-ID: mp-1183374 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ba3Ca
MP-ID
mp-1183374
Elements
2
Sites
8
Density
3.0914
g/cm³
Volume
485.64
ų
Cell a
8.9040
Å
Cell b
8.9040
Å
Cell c
7.0732
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 11.48 | 7.7111 | 1.1 | (1,-1,0,0) |
| 11.48 | 7.7111 | 2.3 | (1,0,-1,0) |
| 17.01 | 5.2125 | 6.7 | (1,-1,0,1) |
| 17.01 | 5.2125 | 13.4 | (1,0,-1,1) |
| 19.94 | 4.4520 | 5.1 | (2,-1,-1,0) |
| 19.94 | 4.4520 | 2.6 | (1,1,-2,0) |
| 23.07 | 3.8555 | 11.6 | (2,-2,0,0) |
| 23.07 | 3.8555 | 23.1 | (2,0,-2,0) |
| 25.18 | 3.5366 | 37.5 | (0,0,0,2) |
| 26.33 | 3.3853 | 50.0 | (2,-2,0,1) |
| 26.33 | 3.3853 | 100.0 | (2,0,-2,1) |
| 30.68 | 2.9145 | 1.1 | (3,-2,-1,0) |
| 30.68 | 2.9145 | 1.1 | (3,-1,-2,0) |
| 30.68 | 2.9145 | 1.1 | (2,1,-3,0) |
| 32.33 | 2.7692 | 3.2 | (2,-1,-1,2) |
| 32.33 | 2.7692 | 1.6 | (1,1,-2,2) |
| 33.25 | 2.6947 | 1.5 | (3,-2,-1,1) |
| 33.25 | 2.6947 | 1.5 | (3,-1,-2,1) |
| 33.25 | 2.6947 | 1.5 | (2,1,-3,1) |
| 34.41 | 2.6062 | 8.2 | (2,-2,0,2) |
| 34.41 | 2.6062 | 16.5 | (2,0,-2,2) |
| 34.91 | 2.5704 | 1.4 | (3,0,-3,0) |
| 39.99 | 2.2547 | 1.6 | (1,0,-1,3) |
| 40.09 | 2.2492 | 1.1 | (3,-2,-1,2) |
Energy Properties
Formation Energy/atom
0.02985
eV/atom
Energy/atom
-1.91078
eV/atom
Energy above Hull
0.0299
eV/atom
Uncorrected Energy
-21.6188
eV/atom
Volume/atom
60.70
ų
c/a Ratio
0.7944
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3618
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000750
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.701
Family
Binary Alloy
Matrix Element
Ba · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183374
Reference Citation
The crystal structure and related material properties of Ba3Ca were obtained from the Materials Project database (MP-ID: mp-1183374, 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_Ba3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90398159
_cell_length_b 8.90398159
_cell_length_c 7.07319130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00006900
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Ca
_chemical_formula_sum 'Ba6 Ca2'
_cell_volume 485.63976495
_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 0.17089222 0.34178444 0.25000000 1.0
Ba Ba1 1 0.65821556 0.82910678 0.25000000 1.0
Ba Ba2 1 0.17089222 0.82910678 0.25000000 1.0
Ba Ba3 1 0.82910778 0.65821556 0.75000000 1.0
Ba Ba4 1 0.34178444 0.17089322 0.75000000 1.0
Ba Ba5 1 0.82910778 0.17089322 0.75000000 1.0
Ca Ca6 1 0.33333300 0.66666700 0.75000000 1.0
Ca Ca7 1 0.66666700 0.33333300 0.25000000 1.0
