Nb2Br5

Traditional Materials TRA

MP-ID: mp-655086 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Nb2Br5

MP-ID

mp-655086

Elements

Sites

Density

3.8122

g/cm³

Volume

509.93

Å³

Cell a

9.3729

Cell b

9.3729

Cell c

6.0268

α Angle

90.00

β Angle

90.00

γ Angle

105.61

Space Group

Cmcm

Point Group

mmm

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
9.80	9.0271	63.4	(1,0,0)
11.85	7.4665	100.0	(1,-1,0)
15.64	5.6660	27.2	(1,1,0)
17.69	5.0124	6.1	(1,0,1)
18.92	4.6897	2.0	(1,-1,1)
19.67	4.5135	6.4	(2,0,0)
24.31	3.6620	2.5	(2,1,0)
24.64	3.6127	10.2	(2,0,1)
28.12	3.1737	31.9	(2,-2,1)
28.52	3.1296	38.7	(2,1,1)
29.65	3.0134	6.9	(0,0,2)
30.96	2.8880	1.1	(3,-2,0)
31.29	2.8583	1.3	(1,0,2)
31.58	2.8330	2.1	(2,2,0)
32.03	2.7944	2.5	(1,-1,2)
32.33	2.7689	1.6	(3,-1,1)
33.28	2.6921	38.0	(3,0,1)
33.84	2.6487	1.2	(3,1,0)
35.72	2.5136	11.4	(2,-1,2)
35.83	2.5062	5.3	(2,0,2)
38.39	2.3448	25.7	(2,-2,2)
38.42	2.3428	18.9	(4,-1,0)
38.70	2.3269	26.4	(2,1,2)
39.16	2.3004	3.0	(3,-3,1)

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Energy Properties

Formation Energy/atom

-1.06058

eV/atom

Energy/atom

-5.11591

eV/atom

Energy above Hull

0.2335

eV/atom

Uncorrected Energy

-4.7345

eV/atom

Volume/atom

36.42

Å³

c/a Ratio

0.6430

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0929

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.714

Element Family

N/A

Solute Fraction

0.286

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.566

Family

Binary Alloy

Matrix Element

Br · 0.714

Related Tasks

Related computation task IDs (2)

aaacalet aaacygxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-655086

Reference Citation

The crystal structure and related material properties of Nb2Br5 were obtained from the Materials Project database (MP-ID: mp-655086, 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_Nb2Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37293036
_cell_length_b   9.37293036
_cell_length_c   6.02679200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   105.61329759
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Br5
_chemical_formula_sum   'Nb4 Br10'
_cell_volume   509.92748845
_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
  Nb  Nb0  1  0.82784500  0.82784500  0.00000000  1.0
  Nb  Nb1  1  0.82784500  0.82784500  0.50000000  1.0
  Nb  Nb2  1  0.17215500  0.17215500  0.50000000  1.0
  Nb  Nb3  1  0.17215500  0.17215500  0.00000000  1.0
  Br  Br4  1  0.02778900  0.32273500  0.75000000  1.0
  Br  Br5  1  0.41049400  0.26208900  0.75000000  1.0
  Br  Br6  1  0.91179700  0.08820300  0.25000000  1.0
  Br  Br7  1  0.08820300  0.91179700  0.75000000  1.0
  Br  Br8  1  0.26208900  0.41049400  0.25000000  1.0
  Br  Br9  1  0.73791100  0.58950600  0.75000000  1.0
  Br  Br10  1  0.32273500  0.02778900  0.25000000  1.0
  Br  Br11  1  0.58950600  0.73791100  0.25000000  1.0
  Br  Br12  1  0.67726500  0.97221100  0.75000000  1.0
  Br  Br13  1  0.97221100  0.67726500  0.25000000  1.0

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