Hf3Cu8

Traditional Materials TRA

MP-ID: mp-7353 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Hf3Cu8

MP-ID

mp-7353

Elements

Sites

Density

11.2923

g/cm³

Volume

613.99

Å³

Cell a

7.7483

Cell b

8.0334

Cell c

9.8641

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic P

Stability

Yes

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.22	6.2290	3.6	(0,1,1)
14.54	6.0933	1.3	(1,0,1)
21.36	4.1607	3.8	(1,0,2)
22.96	3.8742	15.9	(2,0,0)
24.69	3.6060	7.4	(2,0,1)
26.58	3.3536	40.8	(1,2,1)
27.11	3.2898	2.5	(2,1,1)
28.66	3.1145	9.0	(0,2,2)
29.32	3.0466	1.5	(2,0,2)
29.35	3.0430	4.4	(0,1,3)
29.51	3.0268	31.5	(1,0,3)
30.94	2.8898	3.5	(1,2,2)
31.40	2.8487	1.9	(2,1,2)
33.39	2.6833	14.7	(2,2,1)
34.71	2.5843	3.7	(0,3,1)
36.43	2.4660	12.8	(0,0,4)
37.04	2.4274	28.5	(2,2,2)
37.20	2.4173	3.1	(1,2,3)
37.59	2.3931	22.4	(2,1,3)
37.70	2.3858	25.2	(3,1,1)
38.30	2.3499	3.7	(1,0,4)
39.38	2.2880	54.5	(3,0,2)
39.98	2.2554	38.7	(1,1,4)
40.04	2.2517	100.0	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.16653

eV/atom

Energy/atom

-5.86337

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.3817

eV/atom

Volume/atom

13.95

Å³

c/a Ratio

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

Cu · 0.727

Element Family

N/A

Solute Fraction

0.273

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.887

Family

Cu-based Alloy

Matrix Element

Cu · 0.727

Related Tasks

Related computation task IDs (2)

aaadrrue aaaelxdb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7353

Reference Citation

The crystal structure and related material properties of Hf3Cu8 were obtained from the Materials Project database (MP-ID: mp-7353, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Hf3Cu8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74830372
_cell_length_b   8.03335419
_cell_length_c   9.86411380
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Cu8
_chemical_formula_sum   'Hf12 Cu32'
_cell_volume   613.99046294
_cell_formula_units_Z   4
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
  Hf  Hf0  1  0.04050103  0.75000000  0.54739695  1.0
  Hf  Hf1  1  0.54050103  0.75000000  0.95260305  1.0
  Hf  Hf2  1  0.95949897  0.25000000  0.45260305  1.0
  Hf  Hf3  1  0.45949897  0.25000000  0.04739695  1.0
  Hf  Hf4  1  0.56240121  0.44644774  0.35906644  1.0
  Hf  Hf5  1  0.06240121  0.05355226  0.14093356  1.0
  Hf  Hf6  1  0.43759879  0.94644774  0.64093356  1.0
  Hf  Hf7  1  0.93759879  0.55355226  0.85906644  1.0
  Hf  Hf8  1  0.43759879  0.55355226  0.64093356  1.0
  Hf  Hf9  1  0.93759879  0.94644774  0.85906644  1.0
  Hf  Hf10  1  0.56240121  0.05355226  0.35906644  1.0
  Hf  Hf11  1  0.06240121  0.44644774  0.14093356  1.0
  Cu  Cu12  1  0.17637463  0.75000000  0.01685476  1.0
  Cu  Cu13  1  0.67637463  0.75000000  0.48314524  1.0
  Cu  Cu14  1  0.82362537  0.25000000  0.98314524  1.0
  Cu  Cu15  1  0.32362537  0.25000000  0.51685476  1.0
  Cu  Cu16  1  0.13018537  0.75000000  0.26558605  1.0
  Cu  Cu17  1  0.63018537  0.75000000  0.23441395  1.0
  Cu  Cu18  1  0.86981463  0.25000000  0.73441395  1.0
  Cu  Cu19  1  0.36981463  0.25000000  0.76558605  1.0
  Cu  Cu20  1  0.38390674  0.75000000  0.40277114  1.0
  Cu  Cu21  1  0.88390674  0.75000000  0.09722886  1.0
  Cu  Cu22  1  0.61609326  0.25000000  0.59722886  1.0
  Cu  Cu23  1  0.11609326  0.25000000  0.90277114  1.0
  Cu  Cu24  1  0.37861569  0.57780597  0.15971523  1.0
  Cu  Cu25  1  0.87861569  0.92219403  0.34028477  1.0
  Cu  Cu26  1  0.62138431  0.07780597  0.84028477  1.0
  Cu  Cu27  1  0.12138431  0.42219403  0.65971523  1.0
  Cu  Cu28  1  0.62138431  0.42219403  0.84028477  1.0
  Cu  Cu29  1  0.12138431  0.07780597  0.65971523  1.0
  Cu  Cu30  1  0.37861569  0.92219403  0.15971523  1.0
  Cu  Cu31  1  0.87861569  0.57780597  0.34028477  1.0
  Cu  Cu32  1  0.19939557  0.49946589  0.40729047  1.0
  Cu  Cu33  1  0.69939557  0.00053411  0.09270953  1.0
  Cu  Cu34  1  0.80060443  0.99946589  0.59270953  1.0
  Cu  Cu35  1  0.30060443  0.50053411  0.90729047  1.0
  Cu  Cu36  1  0.80060443  0.50053411  0.59270953  1.0
  Cu  Cu37  1  0.30060443  0.99946589  0.90729047  1.0
  Cu  Cu38  1  0.19939557  0.00053411  0.40729047  1.0
  Cu  Cu39  1  0.69939557  0.49946589  0.09270953  1.0
  Cu  Cu40  1  0.28416178  0.25000000  0.27355567  1.0
  Cu  Cu41  1  0.78416178  0.25000000  0.22644433  1.0
  Cu  Cu42  1  0.71583822  0.75000000  0.72644433  1.0
  Cu  Cu43  1  0.21583822  0.75000000  0.77355567  1.0

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