CsAc

Traditional Materials TRA

MP-ID: mp-1183947 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

CsAc

MP-ID

mp-1183947

Elements

Sites

Density

5.2099

g/cm³

Volume

229.43

Å³

Cell a

4.0692

Cell b

4.0692

Cell c

15.9994

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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
11.06	7.9997	16.9	(0,0,0,2)
22.23	3.9998	59.6	(0,0,0,4)
25.27	3.5240	32.8	(1,0,-1,0)
25.89	3.4415	100.0	(1,0,-1,1)
27.66	3.2249	3.4	(1,0,-1,2)
30.40	2.9401	62.9	(1,0,-1,3)
33.61	2.6666	1.5	(0,0,0,6)
33.90	2.6442	10.3	(1,-1,0,4)
33.90	2.6442	20.6	(1,0,-1,4)
37.98	2.3690	39.0	(1,0,-1,5)
42.51	2.1264	1.2	(1,0,-1,6)
44.53	2.0346	19.4	(2,-1,-1,0)
44.53	2.0346	9.7	(1,1,-2,0)
45.35	1.9999	9.2	(0,0,0,8)
46.03	1.9718	3.8	(2,-1,-1,2)
47.41	1.9176	17.6	(1,0,-1,7)
50.32	1.8135	27.2	(2,-1,-1,4)
50.32	1.8135	13.6	(1,1,-2,4)
51.89	1.7620	4.7	(2,0,-2,0)
52.23	1.7514	15.0	(2,0,-2,1)
52.62	1.7393	8.9	(1,0,-1,8)
54.88	1.6731	4.1	(2,-2,0,3)
54.88	1.6731	8.2	(2,0,-2,3)
56.93	1.6175	1.4	(2,-1,-1,6)

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Energy Properties

Formation Energy/atom

0.48164

eV/atom

Energy/atom

-46.39132

eV/atom

Energy above Hull

0.4816

eV/atom

Uncorrected Energy

-2.0266

eV/atom

Volume/atom

57.36

Å³

c/a Ratio

3.9319

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0044

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cs · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.344

Family

Binary Alloy

Matrix Element

Cs · 0.500

Related Tasks

Related computation task IDs (5)

aaadodei aaadusea aaaefofn aaaeqdfm aaafbdab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183947

Reference Citation

The crystal structure and related material properties of CsAc were obtained from the Materials Project database (MP-ID: mp-1183947, 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_CsAc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06914840
_cell_length_b   4.06914840
_cell_length_c   15.99937900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000648
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsAc
_chemical_formula_sum   'Cs2 Ac2'
_cell_volume   229.42502444
_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  0.66666700  0.33333300  0.81119800  1.0
  Cs  Cs1  1  0.33333300  0.66666700  0.31119800  1.0
  Ac  Ac2  1  0.66666700  0.33333300  0.56380200  1.0
  Ac  Ac3  1  0.33333300  0.66666700  0.06380200  1.0

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