HoHg2

传统材料 TRA

MP-ID: mp-1009113 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

HoHg2

MP-ID

mp-1009113

Elements

Sites

Density

11.2829

g/cm³

Volume

83.32

Å³

Cell a

3.3843

Cell b

5.3317

Cell c

5.3317

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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 22)

2θ	d (Å)	I	hkl
19.22	4.6174	1.8	(0,1,-1,-1)
26.33	3.3843	61.3	(1,0,-1,0)
32.81	2.7296	24.1	(1,1,-2,-1)
33.62	2.6659	80.3	(0,1,-1,-2)
33.62	2.6659	40.1	(0,1,-1,1)
43.20	2.0942	100.0	(1,2,-3,-1)
47.68	1.9072	8.7	(1,2,-3,-2)
54.21	1.6921	4.4	(2,0,-2,0)
58.05	1.5888	15.1	(2,1,-3,-1)
59.60	1.5511	9.0	(1,3,-4,-2)
60.12	1.5391	23.2	(0,3,-3,-3)
65.32	1.4286	15.2	(2,2,-4,-1)
66.77	1.4011	9.3	(1,3,-4,-3)
66.77	1.4011	18.6	(1,0,-1,3)
68.79	1.3648	9.2	(2,2,-4,-2)
70.67	1.3329	14.4	(0,2,-2,-4)
76.87	1.2402	18.9	(1,2,-3,-4)
78.78	1.2149	12.8	(2,3,-5,-2)
80.13	1.1978	4.0	(1,3,-4,-4)
85.23	1.1386	7.6	(2,3,-5,-3)
89.41	1.0959	7.7	(3,1,-4,-1)
89.76	1.0925	1.6	(1,-4,3,4)

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Energy Properties

Formation Energy/atom

-0.14529

eV/atom

Energy/atom

-44.01760

eV/atom

Energy above Hull

0.3280

eV/atom

Uncorrected Energy

-1.7887

eV/atom

Volume/atom

27.77

Å³

c/a Ratio

1.5755

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hg · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.423

Family

Binary Alloy

Matrix Element

Hg · 0.667

Related Tasks

Related computation task IDs (5)

aaadmkqr aaadswdr aaaeqstp aaafagax aaafwwkr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1009113

Reference Citation

The crystal structure and related material properties of HoHg2 were obtained from the Materials Project database (MP-ID: mp-1009113, 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_HoHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38425800
_cell_length_b   5.33172809
_cell_length_c   5.33172809
_cell_angle_alpha   120.00000114
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoHg2
_chemical_formula_sum   'Ho1 Hg2'
_cell_volume   83.31631957
_cell_formula_units_Z   1
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
  Ho  Ho0  1  0.00000000  0.00000000  0.00000000  1.0
  Hg  Hg1  1  0.08261700  0.66666700  0.33333300  1.0
  Hg  Hg2  1  0.91738300  0.33333300  0.66666700  1.0

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