Navigation

HEAS Data Platform · Materials Science Database

Cr5Se8

Traditional Materials TRA

MP-ID: mp-1104327 · Space group: C2/m (#12)

Basic Information

Formula
Cr5Se8
MP-ID
mp-1104327
Elements
2
Sites
13
Density
5.5634
g/cm³
Volume
266.14
ų
Cell a
6.8736
Å
Cell b
6.8740
Å
Cell c
7.2571
Å
α Angle
104.44
°
β Angle
106.08
°
γ Angle
116.37
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
14.09 6.2869 5.7 (0,0,1)
15.17 5.8400 51.0 (1,-1,0)
15.96 5.5526 1.6 (0,1,0)
15.96 5.5520 1.6 (1,0,-1)
16.09 5.5091 5.3 (1,0,0)
16.09 5.5090 5.3 (0,1,-1)
20.56 4.3193 2.5 (1,-1,-1)
20.96 4.2393 2.1 (1,-1,1)
24.57 3.6237 1.5 (1,1,-1)
25.59 3.4811 1.4 (0,1,1)
25.59 3.4808 1.4 (1,0,-2)
25.83 3.4492 1.1 (1,0,1)
25.83 3.4490 1.1 (0,1,-2)
27.06 3.2951 2.1 (1,-2,1)
27.06 3.2950 2.1 (2,-1,0)
28.39 3.1434 1.7 (0,0,2)
30.62 2.9200 31.2 (2,-2,0)
32.08 2.7898 94.5 (1,-1,-2)
32.24 2.7763 35.6 (0,2,0)
32.25 2.7760 35.6 (2,0,-2)
32.50 2.7546 100.0 (2,0,0)
32.51 2.7545 100.0 (0,2,-2)
32.60 2.7465 30.3 (1,-1,2)
33.48 2.6762 2.3 (1,-2,-1)
Get direct link

Energy Properties

Formation Energy/atom
-0.81229
eV/atom
Energy/atom
-6.67633
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.3964
eV/atom
Volume/atom
20.47
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
14.0391
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.052750
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.615
Element Family
N/A
Solute Fraction
0.385
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.674
Family
Binary Alloy
Matrix Element
Se · 0.615

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1104327
Reference Citation

The crystal structure and related material properties of Cr5Se8 were obtained from the Materials Project database (MP-ID: mp-1104327, 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_Cr5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87357173
_cell_length_b   6.87395374
_cell_length_c   7.25711230
_cell_angle_alpha   104.44308362
_cell_angle_beta   106.08019461
_cell_angle_gamma   116.36922775
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr5Se8
_chemical_formula_sum   'Cr5 Se8'
_cell_volume   266.13762134
_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
  Cr  Cr0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.25998709  0.73024570  0.99028584  1.0
  Cr  Cr2  1  0.74001291  0.26975430  0.00971416  1.0
  Cr  Cr3  1  0.77030092  0.27031096  0.49998015  1.0
  Cr  Cr4  1  0.22969908  0.72968904  0.50001985  1.0
  Se  Se5  1  0.30021660  0.02198390  0.32225327  1.0
  Se  Se6  1  0.69978340  0.97801610  0.67774673  1.0
  Se  Se7  1  0.78729352  0.54557147  0.33287379  1.0
  Se  Se8  1  0.21270648  0.45442853  0.66712621  1.0
  Se  Se9  1  0.19802468  0.45375892  0.16966386  1.0
  Se  Se10  1  0.71587260  0.97166361  0.16963389  1.0
  Se  Se11  1  0.80197532  0.54624108  0.83033614  1.0
  Se  Se12  1  0.28412740  0.02833639  0.83036611  1.0
Get direct link