Cs3Ge

Traditional Materials TRA

MP-ID: mp-1183903 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Cs3Ge

MP-ID

mp-1183903

Elements

Sites

Density

3.3118

g/cm³

Volume

472.67

Å³

Cell a

9.4046

Cell b

9.4046

Cell c

6.1709

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
10.86	8.1446	3.1	(1,0,-1,0)
18.04	4.9186	12.6	(1,0,-1,1)
21.82	4.0723	27.0	(2,0,-2,0)
26.22	3.3989	100.0	(2,0,-2,1)
28.94	3.0855	19.8	(0,0,0,2)
29.01	3.0784	10.3	(3,-1,-2,0)
32.99	2.7149	1.1	(3,0,-3,0)
36.15	2.4850	12.3	(3,0,-3,1)
36.54	2.4593	14.2	(2,0,-2,2)
38.28	2.3511	18.4	(4,-2,-2,0)
41.43	2.1792	7.7	(3,-1,-2,2)
44.50	2.0362	1.4	(4,0,-4,0)
45.48	1.9944	1.1	(1,0,-1,3)
46.99	1.9336	9.4	(4,0,-4,1)
46.99	1.9336	4.7	(4,-4,0,1)
48.69	1.8701	18.3	(4,-2,-2,2)
48.74	1.8685	3.9	(5,-2,-3,0)
49.65	1.8361	17.0	(2,0,-2,3)
50.04	1.8227	1.0	(4,-1,-3,2)
51.07	1.7883	4.8	(5,-2,-3,1)
51.07	1.7883	2.4	(5,-3,-2,1)
53.67	1.7079	5.3	(5,-1,-4,1)
53.95	1.6995	2.4	(4,0,-4,2)
56.10	1.6395	3.4	(3,0,-3,3)

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Energy Properties

Formation Energy/atom

0.22993

eV/atom

Energy/atom

-1.60681

eV/atom

Energy above Hull

0.3327

eV/atom

Uncorrected Energy

-1.6068

eV/atom

Volume/atom

59.08

Å³

c/a Ratio

0.6562

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0649

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004370

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

0.000

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)

aaadbyqe aaadukar

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183903

Reference Citation

The crystal structure and related material properties of Cs3Ge were obtained from the Materials Project database (MP-ID: mp-1183903, 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_Cs3Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.40456371
_cell_length_b   9.40456371
_cell_length_c   6.17094000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999796
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3Ge
_chemical_formula_sum   'Cs6 Ge2'
_cell_volume   472.67134007
_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  0.18887200  0.37774400  0.25000000  1.0
  Cs  Cs1  1  0.62225600  0.81112800  0.25000000  1.0
  Cs  Cs2  1  0.18887200  0.81112800  0.25000000  1.0
  Cs  Cs3  1  0.81112800  0.62225600  0.75000000  1.0
  Cs  Cs4  1  0.37774400  0.18887200  0.75000000  1.0
  Cs  Cs5  1  0.81112800  0.18887200  0.75000000  1.0
  Ge  Ge6  1  0.33333300  0.66666700  0.75000000  1.0
  Ge  Ge7  1  0.66666700  0.33333300  0.25000000  1.0

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