PrBrO2

弹性数据 ELA

MP-ID: mp-1025461 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

PrBrO2

MP-ID

mp-1025461

Elements

Sites

Density

5.5801

g/cm³

Volume

150.46

Å³

Cell a

4.4528

Cell b

5.1745

Cell c

6.8080

α Angle

73.58

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
13.56	6.5303	13.6	(0,0,1)
17.87	4.9634	9.8	(0,1,0)
19.16	4.6326	12.6	(0,1,1)
24.19	3.6789	14.4	(1,0,1)
25.43	3.5031	8.5	(0,1,-1)
26.90	3.3145	100.0	(1,1,0)
27.79	3.2103	1.5	(1,1,1)
28.15	3.1702	60.6	(0,1,2)
32.52	2.7532	5.4	(1,1,-1)
34.05	2.6331	64.3	(1,0,2)
34.74	2.5825	1.8	(1,1,2)
34.86	2.5740	2.6	(0,2,1)
36.20	2.4817	26.8	(0,2,0)
36.99	2.4305	22.6	(0,1,-2)
38.88	2.3163	4.9	(0,2,2)
40.52	2.2264	31.8	(2,0,0)
41.48	2.1768	6.1	(0,0,3)
41.66	2.1678	16.6	(1,2,0)
42.37	2.1334	9.9	(1,1,-2)
42.92	2.1073	1.3	(2,0,1)
44.07	2.0549	32.8	(1,2,2)
44.61	2.0314	2.0	(2,1,0)
45.19	2.0067	2.6	(2,1,1)
45.32	2.0010	8.0	(1,1,3)

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Energy Properties

Formation Energy/atom

-2.20645

eV/atom

Energy/atom

-6.28854

eV/atom

Energy above Hull

0.1823

eV/atom

Uncorrected Energy

-6.0560

eV/atom

Volume/atom

18.81

Å³

c/a Ratio

1.5289

Electronic Properties

Metallic

Non-metal

Band Gap

3.087

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

60.485

GPa

G_VRH

24.082

GPa

Young's Modulus E

63.781

GPa

Poisson Ratio ν

0.324

Pugh Ratio K/G

2.512

Vickers Hardness Est.

1.379

GPa

Ductility

Brittle

Anisotropy

1.503

Lame λ

44.430

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5030

Homogeneous Poisson ν

0.3240

Homogeneity

0.3240

Related Tasks

Related computation task IDs (5)

aaadbjtz aaadogee aaadvvjp aaaepfzi aaafbatr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025461

Reference Citation

The crystal structure and related material properties of PrBrO2 were obtained from the Materials Project database (MP-ID: mp-1025461, 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_PrBrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45278200
_cell_length_b   5.17450100
_cell_length_c   6.80798670
_cell_angle_alpha   73.57778471
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrBrO2
_chemical_formula_sum   'Pr2 Br2 O4'
_cell_volume   150.46302295
_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
  Pr  Pr0  1  0.25000000  0.19507900  0.65491500  1.0
  Pr  Pr1  1  0.75000000  0.80492100  0.34508500  1.0
  Br  Br2  1  0.25000000  0.21996800  0.09862500  1.0
  Br  Br3  1  0.75000000  0.78003200  0.90137500  1.0
  O  O4  1  0.25000000  0.75139800  0.54603200  1.0
  O  O5  1  0.75000000  0.24860200  0.45396800  1.0
  O  O6  1  0.25000000  0.61672700  0.37735200  1.0
  O  O7  1  0.75000000  0.38327300  0.62264800  1.0

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