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Ca(Nd2Tm)3

Alexandria ALEX

Alex-ID: agm005998699 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ca(Nd2Tm)3
Alex-ID
agm005998699
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
687.40
ų
Cell a
3.5938
Å
Cell b
11.6006
Å
Cell c
16.4889
Å
α angle
89.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Nd2Tm)3
Ca
2.00 · 10.0%
Nd
12.00 · 60.0%
Tm
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
0.0531
eV/atom
Corrected total energy
-87.0395
eV
Raw total energy
-87.0395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
29.9580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1135_spg11

Decomposition

NdTm2 Ca Nd

Computed at

2023-10-12 01:34:14

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005998699).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005998699
data_agm005998699
_cell_length_a     3.59377
_cell_length_b     11.60062
_cell_length_c     16.48888
_cell_angle_alpha  89.59578
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       687.40314
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.25000 0.37454 0.95931 1.00000
  Ca2 Ca 0.75000 0.62546 0.04069 1.00000
  Nd1 Nd 0.25000 0.39586 0.56213 1.00000
  Nd2 Nd 0.75000 0.60414 0.43787 1.00000
  Nd3 Nd 0.25000 0.87984 0.96185 1.00000
  Nd4 Nd 0.75000 0.12016 0.03815 1.00000
  Nd5 Nd 0.25000 0.86359 0.54158 1.00000
  Nd6 Nd 0.75000 0.13641 0.45842 1.00000
  Nd7 Nd 0.25000 0.64140 0.24607 1.00000
  Nd8 Nd 0.75000 0.35860 0.75393 1.00000
  Nd9 Nd 0.25000 0.63407 0.82608 1.00000
  Nd10 Nd 0.75000 0.36593 0.17392 1.00000
  Nd11 Nd 0.25000 0.10461 0.25080 1.00000
  Nd12 Nd 0.75000 0.89539 0.74920 1.00000
  Tm1 Tm 0.25000 0.12937 0.64929 1.00000
  Tm2 Tm 0.75000 0.87063 0.35071 1.00000
  Tm3 Tm 0.25000 0.36803 0.35533 1.00000
  Tm4 Tm 0.75000 0.63197 0.64467 1.00000
  Tm5 Tm 0.25000 0.12280 0.84773 1.00000
  Tm6 Tm 0.75000 0.87720 0.15227 1.00000
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