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Ba3Ac

Traditional Materials TRA

MP-ID: mp-1183376 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Ba3Ac
MP-ID
mp-1183376
Elements
2
Sites
8
Density
4.6375
g/cm³
Volume
457.60
ų
Cell a
8.7284
Å
Cell b
8.7284
Å
Cell c
6.9356
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)
2θd (Å)Ihkl
11.71 7.5591 3.4 (1,0,-1,0)
17.35 5.1104 4.5 (1,0,-1,1)
20.35 4.3642 2.6 (2,-1,-1,0)
23.54 3.7795 15.4 (2,0,-2,0)
23.54 3.7795 7.7 (2,-2,0,0)
25.69 3.4678 24.9 (0,0,0,2)
26.86 3.3187 100.0 (2,0,-2,1)
32.99 2.7150 1.6 (2,-1,-1,2)
33.93 2.6417 3.1 (3,-1,-2,1)
35.12 2.5552 16.6 (2,0,-2,2)
41.38 2.1821 20.9 (4,-2,-2,0)
46.02 1.9722 23.2 (2,0,-2,3)
48.15 1.8898 2.2 (4,0,-4,0)
48.15 1.8898 1.1 (4,-4,0,0)
49.34 1.8469 25.1 (4,-2,-2,2)
50.03 1.8233 18.0 (4,0,-4,1)
50.80 1.7972 1.1 (3,-1,-2,3)
52.80 1.7339 3.5 (0,0,0,4)
55.37 1.6594 3.0 (4,0,-4,2)
55.37 1.6594 1.5 (4,-4,0,2)
58.57 1.5760 3.8 (2,0,-2,4)
63.59 1.4631 8.9 (4,0,-4,3)
65.32 1.4285 2.7 (6,-2,-4,0)
66.87 1.3992 10.1 (6,-2,-4,1)
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Energy Properties

Formation Energy/atom
0.10680
eV/atom
Energy/atom
-2.36273
eV/atom
Energy above Hull
0.1068
eV/atom
Uncorrected Energy
-2.3627
eV/atom
Volume/atom
57.20
ų
c/a Ratio
0.7946

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.3262
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000710
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
0.570
Family
Binary Alloy
Matrix Element
Ba · 0.750

Related Tasks

Related computation task IDs (2)
aaaduhtf aaadzhzp

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1183376
Reference Citation

The crystal structure and related material properties of Ba3Ac were obtained from the Materials Project database (MP-ID: mp-1183376, 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
Raw CIF Data 
# generated using pymatgen
data_Ba3Ac
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.72843350
_cell_length_b   8.72843350
_cell_length_c   6.93561000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999620
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Ac
_chemical_formula_sum   'Ba6 Ac2'
_cell_volume   457.60201401
_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  0.17066600  0.34133200  0.25000000  1.0
  Ba  Ba1  1  0.65866800  0.82933400  0.25000000  1.0
  Ba  Ba2  1  0.17066600  0.82933400  0.25000000  1.0
  Ba  Ba3  1  0.82933400  0.65866800  0.75000000  1.0
  Ba  Ba4  1  0.34133200  0.17066600  0.75000000  1.0
  Ba  Ba5  1  0.82933400  0.17066600  0.75000000  1.0
  Ac  Ac6  1  0.33333300  0.66666700  0.75000000  1.0
  Ac  Ac7  1  0.66666700  0.33333300  0.25000000  1.0
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