PaSb2

Traditional Materials TRA

MP-ID: mp-1018880 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

PaSb2

MP-ID

mp-1018880

Elements

Sites

Density

9.5784

g/cm³

Volume

164.54

Å³

Cell a

4.3327

Cell b

4.3327

Cell c

8.7651

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
20.26	4.3825	9.8	(0,0,2)
22.90	3.8841	41.0	(1,0,1)
28.98	3.0812	3.7	(1,0,2)
29.15	3.0637	34.4	(1,1,0)
30.60	2.9217	31.8	(0,0,3)
30.92	2.8921	64.8	(1,1,1)
35.76	2.5110	100.0	(1,1,2)
37.11	2.4224	50.9	(1,0,3)
41.20	2.1913	4.9	(0,0,4)
41.69	2.1664	57.1	(2,0,0)
42.77	2.1144	3.4	(1,1,3)
46.44	1.9554	3.6	(1,0,4)
46.78	1.9420	5.0	(2,0,2)
48.09	1.8920	12.5	(2,1,1)
51.57	1.7722	1.3	(2,1,2)
52.59	1.7402	27.8	(2,0,3)
56.64	1.6250	15.9	(1,0,5)
57.03	1.6148	29.9	(2,1,3)
60.05	1.5406	6.6	(2,0,4)
60.43	1.5319	19.1	(2,2,0)
60.88	1.5215	9.3	(1,1,5)
64.16	1.4516	2.8	(2,1,4)
64.43	1.4461	2.0	(2,2,2)
65.50	1.4250	2.6	(3,0,1)

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Energy Properties

Formation Energy/atom

-0.62548

eV/atom

Energy/atom

-43.38169

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.3817

eV/atom

Volume/atom

27.42

Å³

c/a Ratio

2.0230

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

Sb · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

Binary Alloy

Matrix Element

Sb · 0.667

Related Tasks

Related computation task IDs (5)

aaadmmcb aaadsogx aaaemruu aaaeukpw aaafxglp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018880

Reference Citation

The crystal structure and related material properties of PaSb2 were obtained from the Materials Project database (MP-ID: mp-1018880, 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_PaSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33271306
_cell_length_b   4.33271306
_cell_length_c   8.76505900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaSb2
_chemical_formula_sum   'Pa2 Sb4'
_cell_volume   164.54121514
_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
  Pa  Pa0  1  0.75000000  0.75000000  0.72530746  1.0
  Pa  Pa1  1  0.25000000  0.25000000  0.27469254  1.0
  Sb  Sb2  1  0.75000000  0.75000000  0.36292545  1.0
  Sb  Sb3  1  0.25000000  0.25000000  0.63707455  1.0
  Sb  Sb4  1  0.75000000  0.25000000  -0.00000000  1.0
  Sb  Sb5  1  0.25000000  0.75000000  0.00000000  1.0

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