CaCu

Traditional Materials TRA

MP-ID: mp-30471 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

CaCu

MP-ID

mp-30471

Elements

Sites

Density

3.6413

g/cm³

Volume

472.55

Å³

Cell a

4.1883

Cell b

5.7872

Cell c

19.5581

α Angle

94.56

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
15.36	5.7689	1.2	(0,1,0)
15.67	5.6555	8.6	(0,1,-1)
16.37	5.4159	42.5	(0,1,1)
17.23	5.1473	26.7	(0,1,-2)
18.48	4.8002	28.0	(0,1,2)
19.75	4.4954	23.1	(0,1,-3)
21.39	4.1534	14.3	(0,1,3)
22.81	3.8992	43.0	(0,0,5)
22.93	3.8782	14.9	(0,1,-4)
24.83	3.5852	1.6	(0,1,4)
26.30	3.3892	1.6	(1,1,0)
28.28	3.1559	2.0	(1,1,2)
28.63	3.1175	1.7	(0,1,5)
29.14	3.0644	5.5	(1,1,-3)
30.31	2.9492	9.9	(1,1,3)
30.48	2.9326	5.2	(0,1,-6)
31.34	2.8539	90.3	(1,0,5)
31.44	2.8456	33.2	(1,1,-4)
31.64	2.8278	2.5	(0,2,-2)
31.72	2.8211	2.4	(0,2,1)
32.69	2.7395	21.6	(0,1,6)
32.88	2.7236	18.4	(1,1,4)
32.96	2.7178	35.0	(0,2,-3)
33.08	2.7079	25.3	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.10677

eV/atom

Energy/atom

-9.04932

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-9.0493

eV/atom

Volume/atom

23.63

Å³

c/a Ratio

4.6698

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

Ca · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Ca · 0.500

Related Tasks

Related computation task IDs (4)

aaadmedk aaadtjxi aaaekwgw aaaetngw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30471

Reference Citation

The crystal structure and related material properties of CaCu were obtained from the Materials Project database (MP-ID: mp-30471, 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_CaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18824810
_cell_length_b   5.78721891
_cell_length_c   19.55808670
_cell_angle_alpha   94.56103236
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu
_chemical_formula_sum   'Ca10 Cu10'
_cell_volume   472.55370050
_cell_formula_units_Z   10
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
  Ca  Ca0  1  0.25000000  0.65484869  0.12847456  1.0
  Ca  Ca1  1  0.75000000  0.34515131  0.87152544  1.0
  Ca  Ca2  1  0.25000000  0.45414684  0.32869588  1.0
  Ca  Ca3  1  0.75000000  0.54585316  0.67130412  1.0
  Ca  Ca4  1  0.25000000  0.75915979  0.52776821  1.0
  Ca  Ca5  1  0.75000000  0.24084021  0.47223179  1.0
  Ca  Ca6  1  0.25000000  0.05999918  0.72830452  1.0
  Ca  Ca7  1  0.75000000  0.94000082  0.27169548  1.0
  Ca  Ca8  1  0.25000000  0.85543353  0.92792303  1.0
  Ca  Ca9  1  0.75000000  0.14456647  0.07207697  1.0
  Cu  Cu10  1  0.25000000  0.19508271  0.18864468  1.0
  Cu  Cu11  1  0.75000000  0.80491729  0.81135532  1.0
  Cu  Cu12  1  0.25000000  0.94715251  0.38850313  1.0
  Cu  Cu13  1  0.75000000  0.05284749  0.61149687  1.0
  Cu  Cu14  1  0.25000000  0.25001142  0.58846707  1.0
  Cu  Cu15  1  0.75000000  0.74998858  0.41153293  1.0
  Cu  Cu16  1  0.25000000  0.59644354  0.78836363  1.0
  Cu  Cu17  1  0.75000000  0.40355646  0.21163637  1.0
  Cu  Cu18  1  0.25000000  0.39575330  0.98874046  1.0
  Cu  Cu19  1  0.75000000  0.60424670  0.01125954  1.0

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