CsHg

Traditional Materials TRA

MP-ID: mp-1080797 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

CsHg

MP-ID

mp-1080797

Elements

Sites

Density

5.6762

g/cm³

Volume

390.25

Å³

Cell a

7.2590

Cell b

7.6018

Cell c

7.6903

α Angle

107.81

β Angle

103.63

γ Angle

91.73

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

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
12.30	7.1932	41.2	(0,1,0)
12.51	7.0753	27.9	(0,0,1)
12.63	7.0114	69.8	(1,0,0)
14.46	6.1265	21.9	(0,1,-1)
15.33	5.7788	37.9	(1,0,-1)
17.96	4.9391	44.4	(1,1,-1)
18.62	4.7646	6.5	(1,1,0)
23.87	3.7278	1.1	(0,2,-1)
24.20	3.6783	22.4	(0,1,-2)
24.75	3.5966	60.6	(0,2,0)
24.85	3.5832	65.4	(1,1,-2)
25.11	3.5466	60.3	(1,0,-2)
25.17	3.5377	2.0	(0,0,2)
25.28	3.5224	26.4	(2,0,-1)
25.41	3.5057	85.3	(2,0,0)
26.30	3.3892	31.7	(1,1,1)
26.58	3.3542	38.1	(1,-2,0)
26.85	3.3206	36.9	(1,2,-1)
27.04	3.2981	36.9	(2,-1,0)
27.33	3.2631	38.9	(1,-2,1)
27.64	3.2271	49.1	(2,1,-1)
28.77	3.1036	16.0	(2,-1,-1)
29.13	3.0656	69.4	(1,2,0)
29.15	3.0632	75.4	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.20687

eV/atom

Energy/atom

-0.81569

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.4783

eV/atom

Volume/atom

48.78

Å³

c/a Ratio

1.0594

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

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

0.544

Family

Binary Alloy

Matrix Element

Cs · 0.500

Related Tasks

Related computation task IDs (5)

aaadngtg aaaemqsh aaaeufyc aaafaatz aaafxfpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080797

Reference Citation

The crystal structure and related material properties of CsHg were obtained from the Materials Project database (MP-ID: mp-1080797, 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_CsHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25899208
_cell_length_b   7.60178588
_cell_length_c   7.69028104
_cell_angle_alpha   107.80820930
_cell_angle_beta   103.62906256
_cell_angle_gamma   91.72863655
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsHg
_chemical_formula_sum   'Cs4 Hg4'
_cell_volume   390.24608689
_cell_formula_units_Z   4
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  0.75721209  0.34052268  0.55138758  1.0
  Cs  Cs1  1  0.24278791  0.65947732  0.44861242  1.0
  Cs  Cs2  1  0.31212837  0.21193126  0.86097737  1.0
  Cs  Cs3  1  0.68787163  0.78806874  0.13902163  1.0
  Hg  Hg4  1  0.81113755  0.89539163  0.71289813  1.0
  Hg  Hg5  1  0.18886245  0.10460837  0.28710187  1.0
  Hg  Hg6  1  0.13512203  0.75269973  0.94631554  1.0
  Hg  Hg7  1  0.86487797  0.24730027  0.05368446  1.0

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