Cr5S8

传统材料 TRA

MP-ID: mp-849084 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Cr5S8

MP-ID

mp-849084

Elements

Sites

Density

3.8349

g/cm³

Volume

447.30

Å³

Cell a

6.7848

Cell b

11.2070

Cell c

6.7928

α Angle

91.42

β Angle

119.96

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.06	5.8826	10.8	(0,0,0,1)
15.82	5.6012	100.0	(0,2,-2,0)
16.93	5.2356	3.7	(1,1,-2,-1)
17.14	5.1742	24.7	(1,1,-2,0)
21.59	4.1159	5.3	(0,2,-2,-1)
22.23	3.9996	4.8	(0,2,-2,1)
26.27	3.3924	3.5	(2,0,-2,-1)
27.26	3.2720	5.4	(1,1,-2,-2)
27.64	3.2272	3.4	(1,1,-2,1)
28.13	3.1725	6.3	(1,3,-4,-1)
28.50	3.1316	3.8	(1,3,-4,0)
28.50	3.1316	3.8	(1,-3,2,-1)
30.39	2.9413	9.4	(0,0,0,2)
30.42	2.9388	11.8	(2,0,-2,0)
30.42	2.9388	11.8	(2,0,-2,-2)
30.81	2.9017	1.2	(2,2,-4,-1)
30.81	2.9017	1.2	(2,-2,0,-1)
34.02	2.6354	60.4	(0,2,-2,-2)
34.25	2.6178	6.3	(2,2,-4,-2)
34.67	2.5871	61.7	(2,2,-4,0)
34.67	2.5871	61.7	(2,-2,0,-2)
34.86	2.5739	1.9	(0,2,-2,2)
35.28	2.5438	7.8	(1,3,-4,-2)
35.91	2.5010	1.2	(0,4,-4,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.96062

eV/atom

Energy/atom

-7.21942

eV/atom

Energy above Hull

0.0181

eV/atom

Uncorrected Energy

-6.9099

eV/atom

Volume/atom

17.20

Å³

c/a Ratio

1.0012

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9654

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.004390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.615

Element Family

N/A

Solute Fraction

0.385

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.662

Family

Binary Alloy

Matrix Element

S · 0.615

Related Tasks

Related computation task IDs (6)

aaadjyax aaadmdnl aaadratj aaadzsdx aaaesksb aaafygsu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849084

Reference Citation

The crystal structure and related material properties of Cr5S8 were obtained from the Materials Project database (MP-ID: mp-849084, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Cr5S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78481527
_cell_length_b   11.20697281
_cell_length_c   6.79279478
_cell_angle_alpha   91.42377542
_cell_angle_beta   119.96114375
_cell_angle_gamma   89.99998104
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr5S8
_chemical_formula_sum   'Cr10 S16'
_cell_volume   447.29773979
_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
  Cr  Cr0  1  -0.00005202  0.99814209  -0.00010403  1.0
  Cr  Cr1  1  0.50011069  0.49733556  0.00022138  1.0
  Cr  Cr2  1  0.00911829  0.73186663  0.01823659  1.0
  Cr  Cr3  1  0.99279672  0.26612352  0.98559544  1.0
  Cr  Cr4  1  0.49237694  0.76655227  0.98475288  1.0
  Cr  Cr5  1  0.50189012  0.23699606  0.00378023  1.0
  Cr  Cr6  1  0.47406309  0.74957928  0.50066752  1.0
  Cr  Cr7  1  0.02660443  0.74957928  0.50066652  1.0
  Cr  Cr8  1  0.52962856  0.25172974  0.50358251  1.0
  Cr  Cr9  1  0.97395395  0.25172974  0.50358251  1.0
  S  S10  1  0.16027849  0.14432957  0.32055798  1.0
  S  S11  1  0.83271280  0.38390530  0.66542760  1.0
  S  S12  1  0.17068200  0.61681538  0.34136300  1.0
  S  S13  1  0.65991739  0.64359910  0.31983378  1.0
  S  S14  1  0.33795383  0.35671588  0.67590865  1.0
  S  S15  1  0.66394604  0.12309939  0.32789208  1.0
  S  S16  1  0.33064520  0.88195548  0.66128939  1.0
  S  S17  1  0.17801976  0.62758100  0.83200685  1.0
  S  S18  1  0.65398809  0.62758100  0.83200685  1.0
  S  S19  1  0.82480257  0.37164821  0.17175034  1.0
  S  S20  1  0.34694677  0.37164821  0.17175034  1.0
  S  S21  1  0.15260583  0.12715919  0.82862128  1.0
  S  S22  1  0.67601545  0.12715919  0.82862128  1.0
  S  S23  1  0.84678973  0.87149743  0.17052155  1.0
  S  S24  1  0.32373282  0.87149743  0.17052155  1.0
  S  S25  1  0.84047446  0.85417206  0.68094893  1.0

Get direct link