Ca5Hg3

Traditional Materials TRA

MP-ID: mp-31154 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Ca5Hg3

MP-ID

mp-31154

Elements

Sites

Density

5.4082

g/cm³

Volume

492.59

Å³

Cell a

8.2251

Cell b

8.2262

Cell c

9.3211

α Angle

116.21

β Angle

116.21

γ Angle

89.97

Space Group

I4/mcm

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
12.16	7.2804	75.0	(0,0,1)
19.53	4.5458	71.2	(1,1,-2)
19.54	4.5440	71.3	(1,1,0)
19.54	4.5437	71.4	(1,-1,-1)
19.54	4.5435	71.3	(1,-1,1)
21.61	4.1131	7.4	(0,2,-1)
21.61	4.1125	7.5	(2,0,-1)
24.45	3.6402	100.0	(0,0,2)
24.86	3.5815	12.2	(0,2,-2)
24.86	3.5812	12.1	(2,0,-2)
24.87	3.5807	12.1	(0,2,0)
24.87	3.5803	12.0	(2,0,0)
24.96	3.5676	18.0	(1,2,-2)
24.96	3.5674	18.8	(2,1,-2)
24.96	3.5670	18.4	(1,2,-1)
24.97	3.5667	17.6	(2,1,-1)
24.97	3.5661	17.9	(1,-2,1)
24.97	3.5660	18.3	(1,-2,0)
24.97	3.5659	17.6	(2,-1,-1)
24.97	3.5656	18.7	(2,-1,0)
28.93	3.0864	2.9	(1,1,-3)
28.94	3.0855	2.8	(1,-1,-2)
28.94	3.0854	2.9	(1,-1,2)
28.94	3.0854	2.8	(1,1,1)

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Energy Properties

Formation Energy/atom

-0.47339

eV/atom

Energy/atom

-23.38525

eV/atom

Energy above Hull

0.0088

eV/atom

Uncorrected Energy

-23.3852

eV/atom

Volume/atom

30.79

Å³

c/a Ratio

1.1333

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

Ca · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.594

Family

Binary Alloy

Matrix Element

Ca · 0.625

Related Tasks

Related computation task IDs (5)

aaadnkgr aaadrimc aaaelctg aaaesjxw aaafwvhe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31154

Reference Citation

The crystal structure and related material properties of Ca5Hg3 were obtained from the Materials Project database (MP-ID: mp-31154, 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_Ca5Hg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22506606
_cell_length_b   8.22616409
_cell_length_c   9.32111308
_cell_angle_alpha   116.21059667
_cell_angle_beta   116.20929564
_cell_angle_gamma   89.97259002
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Hg3
_chemical_formula_sum   'Ca10 Hg6'
_cell_volume   492.59449630
_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
  Ca  Ca0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Ca  Ca1  1  0.50000000  0.50000000  -0.00000000  1.0
  Ca  Ca2  1  0.31182559  0.81181014  0.29405075  1.0
  Ca  Ca3  1  0.48221732  0.31175955  0.29402863  1.0
  Ca  Ca4  1  0.81184582  0.98177123  0.29373138  1.0
  Ca  Ca5  1  0.51778368  0.68824045  0.70597137  1.0
  Ca  Ca6  1  0.18815418  0.01822877  0.70626862  1.0
  Ca  Ca7  1  0.01812020  0.51816880  0.70627166  1.0
  Ca  Ca8  1  0.68817441  0.18818986  0.70594925  1.0
  Ca  Ca9  1  0.98187980  0.48183120  0.29372834  1.0
  Hg  Hg10  1  0.24880621  0.24998429  0.50000124  1.0
  Hg  Hg11  1  0.75119379  0.75001571  0.49999876  1.0
  Hg  Hg12  1  0.36665296  0.86657534  0.00018671  1.0
  Hg  Hg13  1  0.13336613  0.36666304  0.00010664  1.0
  Hg  Hg14  1  0.86663387  0.63333696  0.99989336  1.0
  Hg  Hg15  1  0.63334704  0.13342466  0.99981329  1.0

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