Cs2CaBr4
Elasticity Data ELAMP-ID: mp-1025267 · Space group: I4/mmm (#139)
Basic Information
Formula
Cs2CaBr4
MP-ID
mp-1025267
Elements
3
Sites
7
Density
3.5546
g/cm³
Volume
292.21
ų
Cell a
5.6789
Å
Cell b
5.6789
Å
Cell c
9.9107
Å
α Angle
106.65
°
β Angle
106.65
°
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 |
|---|---|---|---|
| 9.76 | 9.0608 | 14.5 | (0,0,1) |
| 16.36 | 5.4191 | 2.0 | (1,0,-1) |
| 19.60 | 4.5304 | 7.2 | (0,0,2) |
| 21.48 | 4.1375 | 16.6 | (1,0,-2) |
| 22.14 | 4.0156 | 56.6 | (1,-1,0) |
| 24.24 | 3.6712 | 60.3 | (1,1,-2) |
| 29.23 | 3.0551 | 14.8 | (1,0,-3) |
| 29.58 | 3.0203 | 40.6 | (0,0,3) |
| 29.73 | 3.0051 | 31.5 | (1,1,-3) |
| 29.73 | 3.0051 | 94.4 | (1,-1,2) |
| 31.51 | 2.8395 | 100.0 | (2,0,-1) |
| 33.06 | 2.7095 | 1.5 | (2,0,-2) |
| 33.06 | 2.7095 | 1.5 | (2,0,0) |
| 37.25 | 2.4137 | 2.9 | (1,1,-4) |
| 37.25 | 2.4137 | 8.8 | (1,-1,3) |
| 37.38 | 2.4060 | 5.7 | (2,0,-3) |
| 38.21 | 2.3556 | 2.7 | (1,0,-4) |
| 38.45 | 2.3412 | 7.2 | (2,1,-3) |
| 39.79 | 2.2652 | 7.9 | (0,0,4) |
| 43.51 | 2.0799 | 2.4 | (2,1,-4) |
| 43.51 | 2.0799 | 7.2 | (2,-1,-3) |
| 43.76 | 2.0688 | 53.9 | (2,0,-4) |
| 45.16 | 2.0078 | 35.9 | (2,-2,0) |
| 46.32 | 1.9603 | 1.1 | (2,2,-3) |
Energy Properties
Formation Energy/atom
-2.23761
eV/atom
Energy/atom
-3.71894
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.9439
eV/atom
Volume/atom
41.74
ų
c/a Ratio
1.7452
Electronic Properties
Metallic
Non-metal
Band Gap
4.083
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
13.971
GPa
GVRH
6.614
GPa
Young's Modulus E
17.138
GPa
Poisson Ratio ν
0.296
Pugh Ratio K/G
2.112
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.147
Lame λ
9.562
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 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
1.1470
Homogeneous Poisson ν
0.2960
Debye Temperature
326.5
K
Sound Velocity
1,522.8
m/s
Homogeneity
0.2960
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025267
Reference Citation
The crystal structure and related material properties of Cs2CaBr4 were obtained from the Materials Project database (MP-ID: mp-1025267, 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_Cs2CaBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67891796
_cell_length_b 5.67891796
_cell_length_c 9.91071454
_cell_angle_alpha 106.64877168
_cell_angle_beta 106.64877168
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CaBr4
_chemical_formula_sum 'Cs2 Ca1 Br4'
_cell_volume 292.21019786
_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 0.35783660 0.35783660 0.71567320 1.0
Cs Cs1 1 0.64216340 0.64216340 0.28432680 1.0
Ca Ca2 1 -0.00000000 -0.00000000 -0.00000000 1.0
Br Br3 1 0.15967976 0.15967976 0.31935951 1.0
Br Br4 1 0.84032024 0.84032024 0.68064049 1.0
Br Br5 1 -0.00000000 0.50000000 -0.00000000 1.0
Br Br6 1 0.50000000 -0.00000000 -0.00000000 1.0
