Cs3Si

Traditional Materials TRA

MP-ID: mp-1183907 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Cs3Si

MP-ID

mp-1183907

Elements

Sites

Density

3.0344

g/cm³

Volume

467.12

Å³

Cell a

9.5369

Cell b

9.5369

Cell c

5.9304

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
10.71	8.2592	1.2	(1,0,-1,0)
18.42	4.8172	35.5	(1,0,-1,1)
18.61	4.7685	5.5	(2,-1,-1,0)
21.52	4.1296	28.7	(2,0,-2,0)
26.30	3.3889	100.0	(2,0,-2,1)
28.59	3.1217	21.2	(3,-1,-2,0)
30.14	2.9652	18.8	(0,0,0,2)
32.52	2.7531	4.1	(3,0,-3,0)
35.66	2.5181	2.2	(2,-1,-1,2)
35.96	2.4971	19.1	(3,0,-3,1)
37.33	2.4086	13.5	(2,0,-2,2)
37.73	2.3842	17.3	(4,-2,-2,0)
42.03	2.1499	14.7	(3,-1,-2,2)
43.85	2.0648	1.6	(4,0,-4,0)
44.93	2.0176	3.3	(3,0,-3,2)
46.58	1.9500	12.7	(4,0,-4,1)
47.28	1.9225	3.1	(1,0,-1,3)
48.02	1.8948	4.6	(5,-2,-3,0)
49.03	1.8581	10.7	(4,-2,-2,2)
49.03	1.8581	5.4	(2,2,-4,2)
50.57	1.8049	5.3	(5,-3,-2,1)
50.57	1.8049	10.6	(5,-2,-3,1)
51.24	1.7831	15.4	(2,0,-2,3)
53.11	1.7244	7.7	(5,-1,-4,1)

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Energy Properties

Formation Energy/atom

0.34638

eV/atom

Energy/atom

-20.67840

eV/atom

Energy above Hull

0.4222

eV/atom

Uncorrected Energy

-1.6357

eV/atom

Volume/atom

58.39

Å³

c/a Ratio

0.6218

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0516

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cs · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Cs · 0.750

Related Tasks

Related computation task IDs (2)

aaadbnlt aaadujrt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183907

Reference Citation

The crystal structure and related material properties of Cs3Si were obtained from the Materials Project database (MP-ID: mp-1183907, 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…

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Raw CIF Data

# generated using pymatgen
data_Cs3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.53691864
_cell_length_b   9.53691864
_cell_length_c   5.93042500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000443
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3Si
_chemical_formula_sum   'Cs6 Si2'
_cell_volume   467.12443487
_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
  Cs  Cs0  1  0.19116000  0.38232100  0.25000000  1.0
  Cs  Cs1  1  0.61767900  0.80884000  0.25000000  1.0
  Cs  Cs2  1  0.19116000  0.80884000  0.25000000  1.0
  Cs  Cs3  1  0.80884000  0.61767900  0.75000000  1.0
  Cs  Cs4  1  0.38232100  0.19116000  0.75000000  1.0
  Cs  Cs5  1  0.80884000  0.19116000  0.75000000  1.0
  Si  Si6  1  0.33333300  0.66666700  0.75000000  1.0
  Si  Si7  1  0.66666700  0.33333300  0.25000000  1.0

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