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Rb2MnCl4

Elasticity Data ELA

MP-ID: mp-22978 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2MnCl4
MP-ID
mp-22978
Elements
3
Sites
7
Density
2.9577
g/cm³
Volume
206.43
ų
Cell a
5.0447
Å
Cell b
5.0447
Å
Cell c
8.8613
Å
α Angle
106.54
°
β Angle
106.54
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.91 8.1116 31.6 (0,0,1)
21.91 4.0558 8.0 (0,0,2)
24.13 3.6888 76.4 (1,0,1)
24.96 3.5671 98.3 (1,1,-1)
27.31 3.2653 9.8 (1,1,0)
27.31 3.2653 9.8 (1,-1,1)
32.82 2.7289 18.0 (0,1,2)
32.82 2.7289 6.0 (1,0,2)
33.13 2.7039 38.8 (0,0,3)
33.45 2.6785 65.1 (1,1,1)
33.45 2.6785 21.7 (1,-1,2)
35.59 2.5223 100.0 (2,0,-1)
37.33 2.4086 2.6 (0,2,0)
37.33 2.4086 2.6 (2,0,-2)
41.93 2.1548 5.2 (1,-1,-3)
41.93 2.1548 15.7 (1,1,2)
42.19 2.1419 1.5 (0,2,1)
42.19 2.1419 4.5 (2,0,-3)
42.95 2.1060 3.0 (1,0,3)
43.46 2.0821 29.1 (2,1,0)
43.46 2.0821 4.2 (2,-1,1)
44.69 2.0279 10.8 (0,0,4)
49.19 1.8523 1.8 (1,2,1)
49.19 1.8523 12.5 (2,-1,2)
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Energy Properties

Formation Energy/atom
-1.95409
eV/atom
Energy/atom
-4.59941
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.5517
eV/atom
Volume/atom
29.49
ų
c/a Ratio
1.7566

Electronic Properties

Metallic
Non-metal
Band Gap
1.288
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
0.024220
μB/ų

Elastic Properties

KVRH
20.776
GPa
GVRH
9.004
GPa
Young's Modulus E
23.602
GPa
Poisson Ratio ν
0.311
Pugh Ratio K/G
2.307
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.426
Lame λ
14.773
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
0.4260
Homogeneous Poisson ν
0.3110
Debye Temperature
354.3
K
Sound Velocity
1,951.5
m/s
Homogeneity
0.3110

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22978
Reference Citation

The crystal structure and related material properties of Rb2MnCl4 were obtained from the Materials Project database (MP-ID: mp-22978, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Rb2MnCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04465781
_cell_length_b   5.04465873
_cell_length_c   8.86125975
_cell_angle_alpha   106.53773638
_cell_angle_beta   106.53773810
_cell_angle_gamma   89.99999683
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2MnCl4
_chemical_formula_sum   'Rb2 Mn1 Cl4'
_cell_volume   206.42802072
_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
  Rb  Rb0  1  0.35832353  0.35832353  0.71664606  1.0
  Rb  Rb1  1  0.64167647  0.64167647  0.28335394  1.0
  Mn  Mn2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Cl  Cl3  1  0.84392059  0.84392059  0.68784117  1.0
  Cl  Cl4  1  0.15607941  0.15607941  0.31215883  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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