LuSb2

传统材料 TRA

MP-ID: mp-1008902 · Space group: C222 (#21)

Materials Project API

Basic Information

Formula

LuSb2

MP-ID

mp-1008902

Elements

Sites

Density

7.7685

g/cm³

Volume

89.45

Å³

Cell a

3.5572

Cell b

3.5572

Cell c

8.6288

α Angle

90.00

β Angle

90.00

γ Angle

124.99

Space Group

C222

Point Group

222

Crystal System

Orthorhombic

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
10.25	8.6288	54.6	(0,0,0,1)
20.59	4.3144	1.7	(0,0,0,2)
28.29	3.1551	2.1	(1,-1,0,0)
30.16	2.9632	37.8	(1,-1,0,1)
30.68	2.9144	20.3	(1,0,-1,0)
31.09	2.8763	36.5	(0,0,0,3)
32.43	2.7611	100.0	(1,0,-1,1)
35.24	2.5467	70.4	(1,-1,0,2)
37.23	2.4150	34.5	(1,0,-1,2)
41.88	2.1572	14.0	(0,0,0,4)
44.24	2.0472	31.1	(1,0,-1,3)
51.59	1.7715	4.8	(2,-1,-1,0)
52.75	1.7353	25.0	(2,-1,-1,1)
52.80	1.7339	20.5	(1,0,-1,4)
56.13	1.6387	10.5	(2,-1,-1,2)
57.07	1.6139	6.3	(1,1,-2,1)
58.51	1.5775	9.3	(2,-2,0,0)
59.58	1.5518	1.4	(2,-2,0,1)
60.28	1.5353	14.7	(1,1,-2,2)
61.22	1.5141	15.0	(1,-1,0,5)
61.47	1.5084	11.6	(2,-1,-1,3)
62.55	1.4849	6.6	(1,0,-1,5)
63.88	1.4572	14.2	(2,0,-2,0)
64.90	1.4368	2.2	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-0.39759

eV/atom

Energy/atom

-30.22843

eV/atom

Energy above Hull

0.4246

eV/atom

Uncorrected Energy

-4.4473

eV/atom

Volume/atom

29.82

Å³

c/a Ratio

2.4258

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 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

Sb · 0.667

Related Tasks

Related computation task IDs (5)

aaadmihk aaadspgi aaaefymq aaaeunkz aaafjgmn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008902

Reference Citation

The crystal structure and related material properties of LuSb2 were obtained from the Materials Project database (MP-ID: mp-1008902, 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_LuSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55716446
_cell_length_b   3.55716446
_cell_length_c   8.62878300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   124.98629888
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuSb2
_chemical_formula_sum   'Lu1 Sb2'
_cell_volume   89.45294752
_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
  Lu  Lu0  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb1  1  0.50000000  0.00000000  0.71142700  1.0
  Sb  Sb2  1  0.00000000  0.50000000  0.28857300  1.0

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