Cs3Yb

Traditional Materials TRA

MP-ID: mp-979983 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Cs3Yb

MP-ID

mp-979983

Elements

Sites

Density

3.1222

g/cm³

Volume

608.18

Å³

Cell a

9.4923

Cell b

9.4923

Cell c

7.7940

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
10.76	8.2206	3.3	(1,0,-1,0)
21.62	4.1103	22.6	(2,0,-2,0)
22.82	3.8970	27.1	(0,0,0,2)
24.48	3.6357	100.0	(2,0,-2,1)
30.98	2.8862	2.4	(3,-1,-2,1)
31.64	2.8280	17.3	(2,0,-2,2)
34.70	2.5851	1.8	(3,0,-3,1)
37.91	2.3731	20.0	(4,-2,-2,0)
41.10	2.1961	25.1	(2,0,-2,3)
44.06	2.0551	3.1	(4,0,-4,0)
44.71	2.0269	25.0	(4,-2,-2,2)
45.65	1.9872	17.3	(4,0,-4,1)
46.61	1.9485	4.0	(0,0,0,4)
50.19	1.8179	4.3	(4,0,-4,2)
51.93	1.7607	4.2	(2,0,-2,4)
52.33	1.7482	1.0	(5,-1,-4,1)
54.02	1.6976	1.8	(5,-2,-3,2)
57.15	1.6118	8.9	(4,0,-4,3)
59.50	1.5535	2.5	(6,-2,-4,0)
60.79	1.5236	13.6	(6,-2,-4,1)
61.59	1.5059	9.7	(4,-2,-2,4)
63.87	1.4575	6.8	(2,0,-2,5)
64.58	1.4431	3.9	(6,-2,-4,2)
66.08	1.4140	1.9	(4,0,-4,4)

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Energy Properties

Formation Energy/atom

0.65864

eV/atom

Energy/atom

-27.30504

eV/atom

Energy above Hull

0.6586

eV/atom

Uncorrected Energy

-27.3050

eV/atom

Volume/atom

76.02

Å³

c/a Ratio

0.8211

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6333

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004330

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

0.441

Family

Binary Alloy

Matrix Element

Cs · 0.750

Related Tasks

Related computation task IDs (2)

aaacdvsi aaahbawj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979983

Reference Citation

The crystal structure and related material properties of Cs3Yb were obtained from the Materials Project database (MP-ID: mp-979983, 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

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Raw CIF Data

# generated using pymatgen
data_Cs3Yb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.49229987
_cell_length_b   9.49229987
_cell_length_c   7.79397184
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999868
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3Yb
_chemical_formula_sum   'Cs6 Yb2'
_cell_volume   608.18032779
_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  0.64544564  0.82272282  0.25000000  1.0
  Cs  Cs1  1  0.17727718  0.35455436  0.25000000  1.0
  Cs  Cs2  1  0.17727718  0.82272282  0.25000000  1.0
  Cs  Cs3  1  0.82272282  0.64544564  0.75000000  1.0
  Cs  Cs4  1  0.35455436  0.17727718  0.75000000  1.0
  Cs  Cs5  1  0.82272282  0.17727718  0.75000000  1.0
  Yb  Yb6  1  0.33333300  0.66666700  0.75000000  1.0
  Yb  Yb7  1  0.66666700  0.33333300  0.25000000  1.0

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