Basic Information
Formula
CsCa3
MP-ID
mp-984523
Elements
2
Sites
4
Density
2.0485
g/cm³
Volume
205.20
ų
Cell a
7.0589
Å
Cell b
7.0589
Å
Cell c
7.0589
Å
α Angle
129.31
°
β Angle
129.31
°
γ Angle
74.51
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 15.77 | 5.6185 | 8.9 | (1,1,-1) |
| 16.66 | 5.3225 | 31.7 | (1,0,0) |
| 20.79 | 4.2733 | 9.7 | (0,0,1) |
| 26.20 | 3.4013 | 100.0 | (1,1,0) |
| 28.03 | 3.1837 | 9.4 | (2,1,-1) |
| 29.56 | 3.0217 | 36.3 | (1,-1,1) |
| 31.86 | 2.8092 | 14.8 | (2,2,-2) |
| 33.68 | 2.6612 | 5.8 | (2,0,0) |
| 34.12 | 2.6278 | 11.2 | (1,0,1) |
| 38.34 | 2.3474 | 4.1 | (2,2,-1) |
| 41.19 | 2.1917 | 6.7 | (2,1,0) |
| 42.30 | 2.1367 | 13.0 | (0,0,2) |
| 42.94 | 2.1064 | 3.0 | (3,2,-2) |
| 44.01 | 2.0574 | 23.1 | (3,1,-1) |
| 45.41 | 1.9971 | 2.6 | (1,1,1) |
| 45.76 | 1.9829 | 2.5 | (2,-1,1) |
| 47.58 | 1.9111 | 2.2 | (1,-1,2) |
| 50.44 | 1.8093 | 30.3 | (2,0,1) |
| 51.51 | 1.7742 | 1.8 | (3,0,0) |
| 52.99 | 1.7280 | 3.3 | (3,2,-1) |
| 53.41 | 1.7153 | 12.7 | (3,3,-2) |
| 53.91 | 1.7007 | 12.3 | (2,2,0) |
| 55.42 | 1.6578 | 2.9 | (1,0,2) |
| 57.93 | 1.5919 | 1.3 | (4,2,-2) |
Energy Properties
Formation Energy/atom
0.24988
eV/atom
Energy/atom
-11.30596
eV/atom
Energy above Hull
0.2499
eV/atom
Uncorrected Energy
-1.4782
eV/atom
Volume/atom
51.30
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0085
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
KVRH
9.811
GPa
GVRH
4.650
GPa
Young's Modulus E
12.047
GPa
Poisson Ratio ν
0.295
Pugh Ratio K/G
2.110
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
8.874
Lame λ
6.711
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.475
Family
Binary Alloy
Matrix Element
Ca · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984523
Reference Citation
The crystal structure and related material properties of CsCa3 were obtained from the Materials Project database (MP-ID: mp-984523, 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_CsCa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05891443
_cell_length_b 7.05891443
_cell_length_c 7.05891443
_cell_angle_alpha 129.30998106
_cell_angle_beta 129.30998106
_cell_angle_gamma 74.51230989
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCa3
_chemical_formula_sum 'Cs1 Ca3'
_cell_volume 205.20022888
_cell_formula_units_Z 1
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 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.75000000 0.25000000 0.50000000 1.0
Ca Ca2 1 0.25000000 0.75000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
