Navigation

HEAS Data Platform · Materials Science Database

Cs3Sr

Traditional Materials TRA

MP-ID: mp-1183952 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Cs3Sr
MP-ID
mp-1183952
Elements
2
Sites
8
Density
2.1241
g/cm³
Volume
760.40
ų
Cell a
10.3431
Å
Cell b
10.3431
Å
Cell c
8.2076
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
14.64 6.0514 4.3 (1,0,-1,1)
17.15 5.1715 1.4 (2,-1,-1,0)
19.82 4.4787 34.3 (2,0,-2,0)
21.66 4.1038 37.2 (0,0,0,2)
22.62 3.9315 100.0 (2,0,-2,1)
22.62 3.9315 50.0 (2,-2,0,1)
26.32 3.3856 1.1 (3,-1,-2,0)
29.52 3.0257 25.5 (2,0,-2,2)
34.34 2.6116 1.1 (3,-1,-2,2)
34.69 2.5858 32.8 (4,-2,-2,0)
38.56 2.3347 36.8 (2,0,-2,3)
40.27 2.2393 5.4 (4,0,-4,0)
41.27 2.1877 40.1 (4,-2,-2,2)
41.81 2.1604 28.9 (4,0,-4,1)
44.14 2.0519 5.6 (0,0,0,4)
45.50 1.9934 1.0 (5,-2,-3,1)
46.18 1.9657 7.2 (4,0,-4,2)
48.82 1.8654 6.2 (2,0,-2,4)
52.83 1.7329 14.5 (4,0,-4,3)
54.18 1.6928 1.5 (4,2,-6,0)
54.18 1.6928 3.0 (6,-2,-4,0)
55.42 1.6579 24.8 (6,-2,-4,1)
57.32 1.6073 15.2 (4,-2,-2,4)
59.03 1.5649 2.3 (4,2,-6,2)
Get direct link

Energy Properties

Formation Energy/atom
0.17151
eV/atom
Energy/atom
-22.44624
eV/atom
Energy above Hull
0.1715
eV/atom
Uncorrected Energy
-0.9224
eV/atom
Volume/atom
95.05
ų
c/a Ratio
0.7935

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0054
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cs · 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
0.527
Family
Binary Alloy
Matrix Element
Cs · 0.750

Related Tasks

Related computation task IDs (1)
aaaedezk

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1183952
Reference Citation

The crystal structure and related material properties of Cs3Sr were obtained from the Materials Project database (MP-ID: mp-1183952, 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_Cs3Sr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.34307774
_cell_length_b   10.34307774
_cell_length_c   8.20757200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3Sr
_chemical_formula_sum   'Cs6 Sr2'
_cell_volume   760.40491961
_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  0.17060400  0.34120900  0.25000000  1.0
  Cs  Cs1  1  0.65879100  0.82939600  0.25000000  1.0
  Cs  Cs2  1  0.17060400  0.82939600  0.25000000  1.0
  Cs  Cs3  1  0.82939600  0.65879100  0.75000000  1.0
  Cs  Cs4  1  0.34120900  0.17060400  0.75000000  1.0
  Cs  Cs5  1  0.82939600  0.17060400  0.75000000  1.0
  Sr  Sr6  1  0.33333300  0.66666700  0.75000000  1.0
  Sr  Sr7  1  0.66666700  0.33333300  0.25000000  1.0
Get direct link