CsAc3
Traditional Materials TRAMP-ID: mp-1183957 · Space group: P6_3/mmc (#194)
Basic Information
Formula
CsAc3
MP-ID
mp-1183957
Elements
2
Sites
8
Density
6.6856
g/cm³
Volume
404.31
ų
Cell a
8.4366
Å
Cell b
8.4366
Å
Cell c
6.5592
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 |
|---|---|---|---|
| 12.11 | 7.3063 | 4.4 | (1,0,-1,0) |
| 18.18 | 4.8809 | 1.9 | (1,0,-1,1) |
| 21.06 | 4.2183 | 1.5 | (2,-1,-1,0) |
| 24.37 | 3.6532 | 23.4 | (2,0,-2,0) |
| 27.19 | 3.2796 | 24.1 | (0,0,0,2) |
| 27.96 | 3.1915 | 100.0 | (2,0,-2,1) |
| 29.86 | 2.9920 | 1.1 | (1,0,-1,2) |
| 35.26 | 2.5452 | 3.2 | (3,-1,-2,1) |
| 36.83 | 2.4404 | 16.2 | (2,0,-2,2) |
| 39.47 | 2.2831 | 1.2 | (3,0,-3,1) |
| 42.88 | 2.1092 | 20.9 | (4,-2,-2,0) |
| 48.53 | 1.8761 | 22.6 | (2,0,-2,3) |
| 49.93 | 1.8266 | 3.4 | (4,0,-4,0) |
| 51.52 | 1.7740 | 16.5 | (4,-2,-2,2) |
| 51.52 | 1.7740 | 8.2 | (2,2,-4,2) |
| 51.97 | 1.7596 | 17.8 | (4,0,-4,1) |
| 53.45 | 1.7142 | 1.0 | (3,-1,-2,3) |
| 54.76 | 1.6762 | 1.1 | (5,-2,-3,0) |
| 56.09 | 1.6398 | 3.3 | (0,0,0,4) |
| 57.78 | 1.5958 | 4.4 | (4,0,-4,2) |
| 62.04 | 1.4960 | 3.7 | (2,0,-2,4) |
| 62.20 | 1.4925 | 1.0 | (5,-2,-3,2) |
| 66.73 | 1.4018 | 8.5 | (4,0,-4,3) |
| 67.88 | 1.3808 | 2.6 | (6,-2,-4,0) |
Energy Properties
Formation Energy/atom
0.42951
eV/atom
Energy/atom
-57.32572
eV/atom
Energy above Hull
0.4295
eV/atom
Uncorrected Energy
-2.8852
eV/atom
Volume/atom
50.54
ų
c/a Ratio
0.7775
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.4028
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.003470
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
0.441
Family
Binary Alloy
Matrix Element
Ac · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183957
Reference Citation
The crystal structure and related material properties of CsAc3 were obtained from the Materials Project database (MP-ID: mp-1183957, 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_CsAc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43661619
_cell_length_b 8.43661619
_cell_length_c 6.55917100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000151
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAc3
_chemical_formula_sum 'Cs2 Ac6'
_cell_volume 404.31156364
_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
Cs Cs0 1 0.33333300 0.66666700 0.75000000 1.0
Cs Cs1 1 0.66666700 0.33333300 0.25000000 1.0
Ac Ac2 1 0.15960600 0.31921200 0.25000000 1.0
Ac Ac3 1 0.68078800 0.84039400 0.25000000 1.0
Ac Ac4 1 0.15960600 0.84039400 0.25000000 1.0
Ac Ac5 1 0.84039400 0.68078800 0.75000000 1.0
Ac Ac6 1 0.31921200 0.15960600 0.75000000 1.0
Ac Ac7 1 0.84039400 0.15960600 0.75000000 1.0
