Cs

Traditional Materials TRA

MP-ID: mp-672241 · Space group: P4_2/mbc (#135)

Materials Project API

Basic Information

Formula

MP-ID

mp-672241

Elements

Sites

Density

1.7829

g/cm³

Volume

990.30

Å³

Cell a

9.0558

Cell b

10.4573

Cell c

10.4573

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mbc

Point Group

4/mmm

Crystal System

Tetragonal

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
16.96	5.2287	1.7	(0,2,0)
18.98	4.6766	16.0	(0,2,1)
19.61	4.5281	100.0	(1,2,0)
19.61	4.5279	33.4	(2,0,0)
21.38	4.1553	26.7	(1,2,1)
24.07	3.6972	21.7	(0,2,2)
26.03	3.4229	1.2	(2,2,0)
27.42	3.2530	13.0	(2,2,1)
30.83	2.9003	5.7	(0,3,2)
31.23	2.8638	22.2	(2,2,2)
32.41	2.7621	7.7	(1,3,2)
34.30	2.6143	4.6	(0,4,0)
34.30	2.6142	24.2	(3,2,0)
35.39	2.5363	7.9	(0,4,1)
35.39	2.5362	7.3	(3,2,1)
35.75	2.5118	6.2	(1,4,0)
36.80	2.4423	12.3	(1,4,1)
36.80	2.4423	7.0	(2,3,2)
38.50	2.3383	2.6	(0,4,2)
39.82	2.2641	6.7	(1,4,2)
39.82	2.2640	6.0	(2,4,0)
39.82	2.2640	5.3	(4,0,0)
40.78	2.2128	10.6	(2,4,1)
43.26	2.0915	3.5	(0,5,0)

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Energy Properties

Formation Energy/atom

0.02748

eV/atom

Energy/atom

-25.08097

eV/atom

Energy above Hull

0.0275

eV/atom

Uncorrected Energy

-25.0810

eV/atom

Volume/atom

123.79

Å³

c/a Ratio

1.1548

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1241

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cs · 1.000

Element Family

N/A

Solute Fraction

0.000

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.555

Family

Pure Metal

Matrix Element

Cs · 1.000

Related Tasks

Related computation task IDs (4)

aaadosso aaadrhjq aaaegyap aaaetuip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672241

Reference Citation

The crystal structure and related material properties of Cs were obtained from the Materials Project database (MP-ID: mp-672241, 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_Cs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05579894
_cell_length_b   10.45729290
_cell_length_c   10.45729290
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs
_chemical_formula_sum   Cs8
_cell_volume   990.29666484
_cell_formula_units_Z   8
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  0.00000000  0.44013904  0.74627577  1.0
  Cs  Cs1  1  -0.00000000  0.55986096  0.25372423  1.0
  Cs  Cs2  1  0.50000000  0.74627577  0.55986096  1.0
  Cs  Cs3  1  0.50000000  0.25372423  0.44013904  1.0
  Cs  Cs4  1  0.00000000  0.94013904  0.75372423  1.0
  Cs  Cs5  1  -0.00000000  0.05986096  0.24627577  1.0
  Cs  Cs6  1  0.50000000  0.75372423  0.05986096  1.0
  Cs  Cs7  1  0.50000000  0.24627577  0.94013904  1.0

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