Cs2CaCl4
Elasticity Data ELAMP-ID: mp-1025185 · Space group: I4/mmm (#139)
Basic Information
Formula
Cs2CaCl4
MP-ID
mp-1025185
Elements
3
Sites
7
Density
2.9548
g/cm³
Volume
251.60
ų
Cell a
5.3916
Å
Cell b
5.3916
Å
Cell c
9.4576
Å
α Angle
106.56
°
β Angle
106.56
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
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 |
|---|---|---|---|
| 10.22 | 8.6552 | 4.1 | (0,0,1) |
| 17.23 | 5.1477 | 24.1 | (1,0,-1) |
| 20.52 | 4.3276 | 19.8 | (0,0,2) |
| 22.57 | 3.9395 | 49.0 | (1,0,-2) |
| 22.57 | 3.9395 | 49.0 | (1,0,1) |
| 23.33 | 3.8125 | 100.0 | (1,-1,0) |
| 25.53 | 3.4890 | 25.7 | (1,1,-2) |
| 30.69 | 2.9132 | 13.7 | (1,0,-3) |
| 31.00 | 2.8851 | 32.5 | (0,0,3) |
| 31.27 | 2.8607 | 99.8 | (1,1,-3) |
| 33.23 | 2.6958 | 86.8 | (2,0,-1) |
| 37.67 | 2.3882 | 7.9 | (2,1,-2) |
| 39.16 | 2.3006 | 17.3 | (1,1,-4) |
| 39.16 | 2.3006 | 5.8 | (1,1,2) |
| 39.38 | 2.2882 | 15.3 | (2,0,-3) |
| 40.12 | 2.2478 | 13.5 | (1,0,-4) |
| 40.55 | 2.2248 | 43.4 | (2,1,-3) |
| 41.74 | 2.1638 | 7.8 | (0,0,4) |
| 45.86 | 1.9786 | 8.4 | (2,1,-4) |
| 46.08 | 1.9697 | 39.6 | (2,0,-4) |
| 47.71 | 1.9062 | 29.3 | (2,-2,0) |
| 48.37 | 1.8818 | 1.1 | (1,1,-5) |
| 48.37 | 1.8818 | 3.4 | (1,-1,4) |
| 51.10 | 1.7876 | 1.8 | (3,0,-2) |
Energy Properties
Formation Energy/atom
-2.53475
eV/atom
Energy/atom
-4.13699
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.1309
eV/atom
Volume/atom
35.94
ų
c/a Ratio
1.7541
Electronic Properties
Metallic
Non-metal
Band Gap
5.034
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
17.305
GPa
GVRH
8.639
GPa
Young's Modulus E
22.220
GPa
Poisson Ratio ν
0.286
Pugh Ratio K/G
2.003
Vickers Hardness Est.
0.132
GPa
Ductility
Brittle
Anisotropy
0.860
Lame λ
11.546
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8600
Homogeneous Poisson ν
0.2860
Debye Temperature
384.4
K
Sound Velocity
1,906.6
m/s
Homogeneity
0.2860
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025185
Reference Citation
The crystal structure and related material properties of Cs2CaCl4 were obtained from the Materials Project database (MP-ID: mp-1025185, 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_Cs2CaCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39162792
_cell_length_b 5.39162792
_cell_length_c 9.45763697
_cell_angle_alpha 106.56130045
_cell_angle_beta 106.56130045
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CaCl4
_chemical_formula_sum 'Cs2 Ca1 Cl4'
_cell_volume 251.60294121
_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 0.35648404 0.35648404 0.71296808 1.0
Cs Cs1 1 0.64351596 0.64351596 0.28703192 1.0
Ca Ca2 1 -0.00000000 -0.00000000 -0.00000000 1.0
Cl Cl3 1 0.15765065 0.15765065 0.31530329 1.0
Cl Cl4 1 0.84234935 0.84234935 0.68469671 1.0
Cl Cl5 1 -0.00000000 0.50000000 -0.00000000 1.0
Cl Cl6 1 0.50000000 -0.00000000 -0.00000000 1.0
