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Cs2MnCl4

Elasticity Data ELA

MP-ID: mp-1025252 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula
Cs2MnCl4
MP-ID
mp-1025252
Elements
3
Sites
7
Density
3.4220
g/cm³
Volume
224.46
ų
Cell a
5.1402
Å
Cell b
5.1402
Å
Cell c
9.2401
Å
α Angle
106.15
°
β Angle
106.15
°
γ Angle
90.00
°
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)
2θd (Å)Ihkl
10.41 8.4953 11.2 (0,0,1)
18.03 4.9200 6.7 (0,1,0)
18.03 4.9200 6.7 (1,0,0)
20.91 4.2476 19.3 (0,0,2)
23.37 3.8063 54.3 (0,1,1)
23.37 3.8063 54.3 (1,0,1)
24.49 3.6347 100.0 (1,-1,0)
26.68 3.3417 15.5 (1,1,0)
31.56 2.8347 6.1 (0,1,2)
31.56 2.8347 6.1 (1,0,2)
31.60 2.8318 31.6 (0,0,3)
32.42 2.7616 91.7 (1,1,1)
34.91 2.5701 41.3 (0,2,-1)
34.91 2.5701 41.3 (2,0,-1)
39.56 2.2780 2.2 (1,2,-1)
39.56 2.2780 2.2 (2,1,-1)
40.38 2.2338 21.8 (1,1,2)
41.05 2.1989 6.8 (0,2,1)
41.05 2.1989 6.8 (2,0,1)
41.13 2.1948 4.6 (0,1,3)
41.13 2.1948 4.6 (1,0,3)
42.44 2.1300 22.9 (1,2,0)
42.44 2.1300 22.9 (2,1,0)
42.57 2.1238 10.7 (0,0,4)
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Energy Properties

Formation Energy/atom
-1.97095
eV/atom
Energy/atom
-4.59554
eV/atom
Energy above Hull
0.0140
eV/atom
Uncorrected Energy
-14.7746
eV/atom
Volume/atom
32.07
ų
c/a Ratio
1.7976

Electronic Properties

Metallic
Non-metal
Band Gap
1.564
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.022280
μB/ų

Elastic Properties

KVRH
17.789
GPa
GVRH
7.682
GPa
Young's Modulus E
20.146
GPa
Poisson Ratio ν
0.311
Pugh Ratio K/G
2.316
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.842
Lame λ
12.668
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
0.8420
Homogeneous Poisson ν
0.3110
Debye Temperature
319.4
K
Sound Velocity
1,676.0
m/s
Homogeneity
0.3110

Related Tasks

Related computation task IDs (5)
aaadoizg aaadvwud aaaekosg aaaepjlf aaafbgjb

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025252
Reference Citation

The crystal structure and related material properties of Cs2MnCl4 were obtained from the Materials Project database (MP-ID: mp-1025252, 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_Cs2MnCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14018026
_cell_length_b   5.14018852
_cell_length_c   9.24014350
_cell_angle_alpha   106.14948845
_cell_angle_beta   106.14946179
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2MnCl4
_chemical_formula_sum   'Cs2 Mn1 Cl4'
_cell_volume   224.45757031
_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  0.35680187  0.35680187  0.71360474  1.0
  Cs  Cs1  1  0.64319813  0.64319813  0.28639526  1.0
  Mn  Mn2  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl3  1  0.14851631  0.14851631  0.29703162  1.0
  Cl  Cl4  1  0.85148369  0.85148369  0.70296838  1.0
  Cl  Cl5  1  0.00000000  0.50000000  -0.00000000  1.0
  Cl  Cl6  1  0.50000000  0.00000000  -0.00000000  1.0
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