CaHg11

Traditional Materials TRA

MP-ID: mp-30475 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CaHg11

MP-ID

mp-30475

Elements

Sites

Density

11.1917

g/cm³

Volume

999.98

Å³

Cell a

10.0000

Cell b

10.0000

Cell c

10.0000

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

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
8.84	10.0000	4.1	(1,0,0)
12.52	7.0710	2.1	(1,1,0)
15.35	5.7735	12.7	(1,1,1)
17.74	5.0000	9.9	(2,0,0)
19.85	4.4721	3.2	(2,1,0)
21.77	4.0825	7.3	(2,1,1)
25.19	3.5355	8.3	(2,2,0)
26.74	3.3333	1.6	(2,2,1)
28.22	3.1623	19.0	(3,1,0)
29.63	3.0151	37.0	(3,1,1)
30.98	2.8867	47.1	(2,2,2)
32.28	2.7735	25.4	(3,2,0)
35.92	2.5000	3.3	(4,0,0)
37.07	2.4253	100.0	(3,2,2)
38.18	2.3570	66.8	(4,1,1)
39.27	2.2942	1.5	(3,3,1)
40.34	2.2361	3.8	(4,2,0)
41.38	2.1822	34.6	(4,2,1)
45.34	2.0000	2.2	(4,3,0)
49.06	1.8569	2.1	(4,3,2)
51.71	1.7678	15.0	(4,4,0)
52.57	1.7408	1.1	(5,2,2)
53.43	1.7150	10.4	(5,3,0)
54.27	1.6903	4.7	(5,3,1)

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Energy Properties

Formation Energy/atom

-0.05259

eV/atom

Energy/atom

-45.89294

eV/atom

Energy above Hull

0.0883

eV/atom

Uncorrected Energy

-0.4897

eV/atom

Volume/atom

27.78

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

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

Hg · 0.917

Element Family

N/A

Solute Fraction

0.083

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Hg · 0.917

Related Tasks

Related computation task IDs (2)

aaacawdq aaaczwkt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30475

Reference Citation

The crystal structure and related material properties of CaHg11 were obtained from the Materials Project database (MP-ID: mp-30475, 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_CaHg11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.99994700
_cell_length_b   9.99994700
_cell_length_c   9.99994700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHg11
_chemical_formula_sum   'Ca3 Hg33'
_cell_volume   999.98410008
_cell_formula_units_Z   3
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  0.50000000  0.00000000  0.00000000  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.50000000  1.0
  Ca  Ca2  1  0.00000000  0.50000000  0.00000000  1.0
  Hg  Hg3  1  0.50000000  0.50000000  0.50000000  1.0
  Hg  Hg4  1  0.15263900  0.15263900  0.15263900  1.0
  Hg  Hg5  1  0.15263900  0.84736100  0.15263900  1.0
  Hg  Hg6  1  0.15263900  0.15263900  0.84736100  1.0
  Hg  Hg7  1  0.84736100  0.15263900  0.15263900  1.0
  Hg  Hg8  1  0.84736100  0.84736100  0.15263900  1.0
  Hg  Hg9  1  0.15263900  0.84736100  0.84736100  1.0
  Hg  Hg10  1  0.84736100  0.15263900  0.84736100  1.0
  Hg  Hg11  1  0.84736100  0.84736100  0.84736100  1.0
  Hg  Hg12  1  0.00000000  0.34301700  0.34301700  1.0
  Hg  Hg13  1  0.00000000  0.65698300  0.34301700  1.0
  Hg  Hg14  1  0.00000000  0.34301700  0.65698300  1.0
  Hg  Hg15  1  0.34301700  0.34301700  0.00000000  1.0
  Hg  Hg16  1  0.65698300  0.34301700  0.00000000  1.0
  Hg  Hg17  1  0.65698300  0.00000000  0.34301700  1.0
  Hg  Hg18  1  0.34301700  0.00000000  0.34301700  1.0
  Hg  Hg19  1  0.65698300  0.65698300  0.00000000  1.0
  Hg  Hg20  1  0.34301700  0.00000000  0.65698300  1.0
  Hg  Hg21  1  0.65698300  0.00000000  0.65698300  1.0
  Hg  Hg22  1  0.34301700  0.65698300  0.00000000  1.0
  Hg  Hg23  1  0.00000000  0.65698300  0.65698300  1.0
  Hg  Hg24  1  0.50000000  0.26332100  0.26332100  1.0
  Hg  Hg25  1  0.50000000  0.73667900  0.26332100  1.0
  Hg  Hg26  1  0.50000000  0.26332100  0.73667900  1.0
  Hg  Hg27  1  0.26332100  0.26332100  0.50000000  1.0
  Hg  Hg28  1  0.73667900  0.26332100  0.50000000  1.0
  Hg  Hg29  1  0.73667900  0.50000000  0.26332100  1.0
  Hg  Hg30  1  0.26332100  0.50000000  0.26332100  1.0
  Hg  Hg31  1  0.73667900  0.73667900  0.50000000  1.0
  Hg  Hg32  1  0.26332100  0.50000000  0.73667900  1.0
  Hg  Hg33  1  0.73667900  0.50000000  0.73667900  1.0
  Hg  Hg34  1  0.26332100  0.73667900  0.50000000  1.0
  Hg  Hg35  1  0.50000000  0.73667900  0.73667900  1.0

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