Navigation

HEAS Data Platform · Materials Science Database

Cs3CrSe4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3322475 · Space group: Pnma (#62)

Basic Information

Formula
Cs3CrSe4
MP-ID
mp-3322475
Elements
3
Sites
32
Density
4.1760
g/cm³
Volume
1,219.25
ų
Cell a
10.1372
Å
Cell b
10.0882
Å
Cell c
11.9224
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.49 7.7012 1.8 (0,1,1)
14.44 6.1323 13.6 (1,1,1)
14.86 5.9612 4.4 (0,0,2)
17.50 5.0686 2.3 (2,0,0)
19.03 4.6646 12.1 (2,0,1)
19.60 4.5291 21.1 (2,1,0)
21.04 4.2231 12.3 (1,2,1)
23.03 3.8615 58.0 (2,0,2)
23.10 3.8506 49.1 (0,2,2)
24.07 3.6976 17.4 (0,1,3)
24.69 3.6063 7.0 (2,1,2)
24.73 3.5996 50.0 (1,2,2)
24.90 3.5753 34.5 (2,2,0)
25.65 3.4737 30.4 (1,1,3)
27.56 3.2365 90.1 (0,3,1)
27.84 3.2041 72.1 (3,1,0)
27.95 3.1917 21.6 (1,3,0)
28.54 3.1274 100.0 (2,0,3)
28.85 3.0943 8.1 (3,1,1)
28.96 3.0831 14.4 (1,3,1)
29.12 3.0661 67.3 (2,2,2)
29.91 2.9872 67.5 (2,1,3)
29.95 2.9834 13.9 (1,2,3)
29.98 2.9806 34.7 (0,0,4)
Get direct link

Energy Properties

Formation Energy/atom
-1.09385
eV/atom
Energy/atom
-19.54947
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.5495
eV/atom
Volume/atom
38.10
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.0006
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.003280
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9743
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.387%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8160
smaller = more stable mixing
VEC
3.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.470
Family
Se-rich Multi-Component
Matrix Element
Se · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3322475
Reference Citation

The crystal structure and related material properties of Cs3CrSe4 were obtained from the Materials Project database (MP-ID: mp-3322475, 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_Cs3CrSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.13720352
_cell_length_b   10.08817539
_cell_length_c   11.92235542
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3CrSe4
_chemical_formula_sum   'Cs12 Cr4 Se16'
_cell_volume   1219.25025356
_cell_formula_units_Z   4
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  0.54327314  0.20617493  0.04008236  1.0
  Cs  Cs1  1  0.04327314  0.29382507  0.45991764  1.0
  Cs  Cs2  1  0.45672686  0.79382507  0.54008236  1.0
  Cs  Cs3  1  0.95672686  0.70617493  0.95991764  1.0
  Cs  Cs4  1  0.45672686  0.79382507  0.95991764  1.0
  Cs  Cs5  1  0.95672686  0.70617493  0.54008236  1.0
  Cs  Cs6  1  0.54327314  0.20617493  0.45991764  1.0
  Cs  Cs7  1  0.04327314  0.29382507  0.04008236  1.0
  Cs  Cs8  1  0.64980794  0.40920731  0.75000000  1.0
  Cs  Cs9  1  0.14980794  0.09079269  0.75000000  1.0
  Cs  Cs10  1  0.35019206  0.59079269  0.25000000  1.0
  Cs  Cs11  1  0.85019206  0.90920731  0.25000000  1.0
  Cr  Cr12  1  0.72256359  0.98269207  0.75000000  1.0
  Cr  Cr13  1  0.22256359  0.51730793  0.75000000  1.0
  Cr  Cr14  1  0.27743641  0.01730793  0.25000000  1.0
  Cr  Cr15  1  0.77743641  0.48269207  0.25000000  1.0
  Se  Se16  1  0.82846660  0.04865158  0.59307180  1.0
  Se  Se17  1  0.32846660  0.45134842  0.90692820  1.0
  Se  Se18  1  0.17153340  0.95134842  0.09307180  1.0
  Se  Se19  1  0.67153340  0.54865158  0.40692820  1.0
  Se  Se20  1  0.17153340  0.95134842  0.40692820  1.0
  Se  Se21  1  0.67153340  0.54865158  0.09307180  1.0
  Se  Se22  1  0.82846660  0.04865158  0.90692820  1.0
  Se  Se23  1  0.32846660  0.45134842  0.59307180  1.0
  Se  Se24  1  0.51481486  0.06664444  0.75000000  1.0
  Se  Se25  1  0.01481486  0.43335556  0.75000000  1.0
  Se  Se26  1  0.48518514  0.93335556  0.25000000  1.0
  Se  Se27  1  0.98518514  0.56664444  0.25000000  1.0
  Se  Se28  1  0.71000349  0.75943388  0.75000000  1.0
  Se  Se29  1  0.21000349  0.74056612  0.75000000  1.0
  Se  Se30  1  0.28999651  0.24056612  0.25000000  1.0
  Se  Se31  1  0.78999651  0.25943388  0.25000000  1.0
Get direct link