BaAc3
Traditional Materials TRAMP-ID: mp-1183364 · Space group: P6_3/mmc (#194)
Basic Information
Formula
BaAc3
MP-ID
mp-1183364
Elements
2
Sites
8
Density
7.0138
g/cm³
Volume
387.48
ų
Cell a
8.2404
Å
Cell b
8.2404
Å
Cell c
6.5891
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 |
|---|---|---|---|
| 12.40 | 7.1364 | 3.0 | (1,0,-1,0) |
| 18.33 | 4.8411 | 2.3 | (1,0,-1,1) |
| 21.57 | 4.1202 | 1.5 | (2,-1,-1,0) |
| 24.95 | 3.5682 | 23.0 | (2,0,-2,0) |
| 27.07 | 3.2945 | 25.3 | (0,0,0,2) |
| 28.45 | 3.1377 | 100.0 | (2,0,-2,1) |
| 35.98 | 2.4963 | 2.4 | (3,-1,-2,1) |
| 37.14 | 2.4206 | 16.6 | (2,0,-2,2) |
| 43.95 | 2.0601 | 6.9 | (2,2,-4,0) |
| 43.95 | 2.0601 | 13.8 | (4,-2,-2,0) |
| 48.68 | 1.8704 | 15.6 | (2,0,-2,3) |
| 48.68 | 1.8704 | 7.8 | (2,-2,0,3) |
| 51.20 | 1.7841 | 3.3 | (4,0,-4,0) |
| 52.38 | 1.7467 | 25.0 | (4,-2,-2,2) |
| 53.19 | 1.7221 | 17.8 | (4,0,-4,1) |
| 55.81 | 1.6473 | 3.5 | (0,0,0,4) |
| 58.86 | 1.5688 | 4.4 | (4,0,-4,2) |
| 62.06 | 1.4956 | 3.8 | (2,0,-2,4) |
| 67.66 | 1.3848 | 8.8 | (4,0,-4,3) |
| 69.73 | 1.3487 | 2.6 | (6,-2,-4,0) |
| 71.39 | 1.3213 | 14.8 | (6,-2,-4,1) |
| 73.63 | 1.2866 | 9.3 | (4,-2,-2,4) |
| 76.29 | 1.2481 | 4.1 | (6,-2,-4,2) |
| 77.16 | 1.2362 | 6.2 | (2,0,-2,5) |
Energy Properties
Formation Energy/atom
0.10444
eV/atom
Energy/atom
-3.46619
eV/atom
Energy above Hull
0.1044
eV/atom
Uncorrected Energy
-3.4662
eV/atom
Volume/atom
48.44
ų
c/a Ratio
0.7996
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ac · 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
0.572
Family
Binary Alloy
Matrix Element
Ac · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183364
Reference Citation
The crystal structure and related material properties of BaAc3 were obtained from the Materials Project database (MP-ID: mp-1183364, 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_BaAc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24040383
_cell_length_b 8.24040383
_cell_length_c 6.58907500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999860
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAc3
_chemical_formula_sum 'Ba2 Ac6'
_cell_volume 387.48248730
_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 0.33333300 0.66666700 0.75000000 1.0
Ba Ba1 1 0.66666700 0.33333300 0.25000000 1.0
Ac Ac2 1 0.16199900 0.32399700 0.25000000 1.0
Ac Ac3 1 0.67600300 0.83800100 0.25000000 1.0
Ac Ac4 1 0.16199900 0.83800100 0.25000000 1.0
Ac Ac5 1 0.83800100 0.67600300 0.75000000 1.0
Ac Ac6 1 0.32399700 0.16199900 0.75000000 1.0
Ac Ac7 1 0.83800100 0.16199900 0.75000000 1.0
